# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wjj-110610
_database_code_depnum_ccdc_archive 'CCDC 2119774'
loop_
_audit_author_name
_audit_author_address
'Yilin Chen'
;Xiamen University
China
;
_audit_update_record             
;
2022-06-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C192 H348 Cu24 N12 O24 Si24, 4(C7 H8)'
_chemical_formula_sum            'C220 H380 Cu24 N12 O24 Si24'
_chemical_formula_weight         5776.46
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.463(4)
_cell_length_b                   20.693(4)
_cell_length_c                   23.117(5)
_cell_angle_alpha                116.54(3)
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                102.29(3)
_cell_volume                     7391(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0245
_cell_measurement_theta_min      2.7966
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.6092
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.438
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25202
_diffrn_reflns_point_group_measured_fraction_full 0.438
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.999
_diffrn_reflns_theta_min         3.015
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.438
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7280
_reflns_number_total             11721
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_collection       
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_reduction        
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         11721
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1414P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2234
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C87
 1.55 with sigma of 0.05
3. Rigid bond restraints
 C67, C68, C69, C67A, C68A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C67 \\sim C68 \\sim C69 \\sim C67A \\sim C68A \\sim C69A: within 6A with sigma
of 0.02 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C621) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161), C221(H221), C261(H261), C321(H321), C361(H361),
 C421(H421), C461(H461), C521(H521), C561(H561), C621(H621), C661(H661)
6.b Me refined with riding coordinates:
 C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C67A(H67D,H67E,H67F), C68A(H68D,H68E,H68F),
 C69A(H69D,H69E,H69F), C423(H42D,H42E,H42F)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35), C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55),
  C63(H63), C64(H64), C65(H65), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86)
6.d Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C21(C22,C23,C24,C25,C26), C31(C32,C33,C34,C35,C36),
 C41(C42,C43,C44,C45,C46), C51(C52,C53,C54,C55,C56), C61(C62,C63,C64,C65,C66),
 C71(C72,C73,C74,C75,C76), C81(C82,C83,C84,C85,C86)
6.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C122(H12A,H12B,H12C), C123(H12D,H12E,H12F), C162(H16A,H16B,H16C),
 C163(H16D,H16E,H16F), C222(H22A,H22B,H22C), C223(H22D,H22E,H22F), C262(H26A,
 H26B,H26C), C263(H26D,H26E,H26F), C322(H32A,H32B,H32C), C323(H32D,H32E,H32F),
 C362(H36A,H36B,H36C), C363(H36D,H36E,H36F), C422(H42A,H42B,H42C), C462(H46A,
 H46B,H46C), C463(H46D,H46E,H46F), C522(H52A,H52B,H52C), C523(H52D,H52E,H52F),
 C562(H56A,H56B,H56C), C563(H56D,H56E,H56F), C622(H62A,H62B,H62C), C623(H62D,
 H62E,H62F), C662(H66A,H66B,H66C), C663(H66D,H66E,H66F), C77(H77A,H77B,H77C),
 C87(H87A,H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.43034(11) 0.19733(10) 0.94983(9) 0.0714(6) Uani 1 1 d . . . . .
Cu2 Cu 0.64513(11) 0.27523(10) 0.96041(9) 0.0711(6) Uani 1 1 d . . . . .
Cu3 Cu 0.34373(11) 0.22616(10) 0.70184(9) 0.0734(6) Uani 1 1 d . . . . .
Cu4 Cu 0.56445(11) 0.29537(10) 0.71982(9) 0.0689(6) Uani 1 1 d . . . . .
Cu5 Cu 0.30877(11) 0.48925(10) 0.74816(9) 0.0717(6) Uani 1 1 d . . . . .
Cu6 Cu 0.52931(10) 0.57630(10) 0.77157(9) 0.0677(6) Uani 1 1 d . . . . .
Cu7 Cu 0.58297(11) 0.37610(10) 1.17371(9) 0.0707(6) Uani 1 1 d . . . . .
Cu8 Cu 0.56649(11) 0.27597(10) 1.04707(9) 0.0717(6) Uani 1 1 d . . . . .
Cu9 Cu 0.50946(11) 0.19220(11) 0.86216(9) 0.0737(6) Uani 1 1 d . . . . .
Cu10 Cu 0.47500(11) 0.21064(10) 0.75654(9) 0.0711(6) Uani 1 1 d . . . . .
Cu11 Cu 0.43494(11) 0.30901(10) 0.66163(9) 0.0692(6) Uani 1 1 d . . . . .
Cu12 Cu 0.42114(11) 0.44319(10) 0.69097(9) 0.0708(6) Uani 1 1 d . . . . .
Si1 Si 0.4247(3) 0.2545(2) 1.1024(2) 0.0658(13) Uani 1 1 d . . . . .
Si2 Si 0.7240(3) 0.3979(3) 1.1174(2) 0.0698(13) Uani 1 1 d . . . . .
Si3 Si 0.3373(3) 0.1672(3) 0.8090(2) 0.0735(13) Uani 1 1 d . . . . .
Si4 Si 0.6474(2) 0.2366(2) 0.8109(2) 0.0637(12) Uani 1 1 d . . . . .
Si5 Si 0.2684(3) 0.3148(2) 0.6437(2) 0.0673(13) Uani 1 1 d . . . . .
Si6 Si 0.5894(3) 0.4373(2) 0.7024(2) 0.0667(13) Uani 1 1 d . . . . .
Si11 Si 0.4670(3) 0.1129(2) 1.0866(2) 0.0738(13) Uani 1 1 d . . . . .
Si21 Si 0.8413(3) 0.3109(3) 1.0890(2) 0.0785(14) Uani 1 1 d . . . . .
Si31 Si 0.2512(3) 0.0105(3) 0.7895(2) 0.0892(15) Uani 1 1 d . . . . .
Si41 Si 0.6531(3) 0.0788(3) 0.7810(2) 0.0779(14) Uani 1 1 d . . . . .
Si51 Si 0.2247(3) 0.3457(3) 0.5268(2) 0.0894(15) Uani 1 1 d . . . . .
Si61 Si 0.5916(3) 0.3991(3) 0.5578(3) 0.1033(18) Uani 1 1 d . . . . .
O11 O 0.4818(5) 0.3350(5) 1.1669(5) 0.068(3) Uani 1 1 d . . . . .
O12 O 0.4662(5) 0.2339(5) 1.0403(4) 0.062(3) Uani 1 1 d . . . . .
O21 O 0.6829(5) 0.4195(5) 1.1779(5) 0.073(3) Uani 1 1 d . . . . .
O22 O 0.6676(5) 0.3177(5) 1.0524(4) 0.069(3) Uani 1 1 d . . . . .
O31 O 0.4064(5) 0.1593(6) 0.8573(5) 0.078(3) Uani 1 1 d . . . . .
O32 O 0.3722(6) 0.1888(6) 0.7559(5) 0.087(3) Uani 1 1 d . . . . .
O41 O 0.6124(5) 0.2250(5) 0.8684(4) 0.066(3) Uani 1 1 d . . . . .
O42 O 0.5766(5) 0.2384(5) 0.7594(4) 0.065(3) Uani 1 1 d . . . . .
O51 O 0.3306(5) 0.2702(5) 0.6485(5) 0.069(3) Uani 1 1 d . . . . .
O52 O 0.3155(5) 0.4057(5) 0.6765(5) 0.073(3) Uani 1 1 d . . . . .
O61 O 0.5392(6) 0.3492(5) 0.6784(5) 0.077(3) Uani 1 1 d . . . . .
O62 O 0.5259(5) 0.4825(5) 0.7053(5) 0.068(3) Uani 1 1 d . . . . .
N1 N 0.4211(6) 0.1810(6) 1.1190(5) 0.061(3) Uani 1 1 d . . . . .
N2 N 0.8096(6) 0.3839(6) 1.1419(6) 0.067(3) Uani 1 1 d . . . . .
N3 N 0.2672(6) 0.0799(7) 0.7639(6) 0.070(3) Uani 1 1 d . . . . .
N4 N 0.6796(6) 0.1604(5) 0.7730(5) 0.054(3) Uani 1 1 d . . . . .
N5 N 0.2227(6) 0.2848(7) 0.5599(6) 0.064(3) Uani 1 1 d . . . . .
N6 N 0.6391(7) 0.4368(7) 0.6428(6) 0.070(4) Uani 1 1 d . . . . .
C10 C 0.3330(8) 0.2664(8) 1.0762(7) 0.079(5) Uani 1 1 d . . . . .
H10A H 0.3423 0.3168 1.0800 0.119 Uiso 1 1 calc GR . . . .
H10B H 0.3011 0.2622 1.1053 0.119 Uiso 1 1 calc GR . . . .
H10C H 0.3060 0.2268 1.0293 0.119 Uiso 1 1 calc GR . . . .
C11 C 0.3747(8) 0.1738(7) 1.1653(7) 0.066(4) Uani 1 1 d . . . . .
C12 C 0.2963(9) 0.1319(6) 1.1391(5) 0.069(4) Uani 1 1 d G . . . .
C13 C 0.2542(6) 0.1238(6) 1.1816(8) 0.085(5) Uani 1 1 d G . . . .
H13 H 0.2006 0.0952 1.1637 0.102 Uiso 1 1 calc R . . . .
C14 C 0.2904(9) 0.1576(7) 1.2503(7) 0.084(5) Uani 1 1 d G . . . .
H14 H 0.2616 0.1520 1.2793 0.101 Uiso 1 1 calc R . . . .
C15 C 0.3687(9) 0.1994(7) 1.2765(5) 0.088(5) Uani 1 1 d G . . . .
H15 H 0.3935 0.2225 1.3234 0.105 Uiso 1 1 calc R . . . .
C16 C 0.4109(6) 0.2075(6) 1.2340(8) 0.079(5) Uani 1 1 d G . . . .
C17 C 0.4506(9) 0.0466(8) 1.1209(8) 0.090(5) Uani 1 1 d . . . . .
H17A H 0.4034 0.0034 1.0913 0.134 Uiso 1 1 calc GR . . . .
H17B H 0.4450 0.0737 1.1663 0.134 Uiso 1 1 calc GR . . . .
H17C H 0.4949 0.0279 1.1231 0.134 Uiso 1 1 calc GR . . . .
C18 C 0.4299(9) 0.0558(8) 0.9912(7) 0.083(5) Uani 1 1 d . . . . .
H18A H 0.3804 0.0164 0.9775 0.124 Uiso 1 1 calc R . . . .
H18B H 0.4676 0.0317 0.9733 0.124 Uiso 1 1 calc R . . . .
H18C H 0.4225 0.0897 0.9735 0.124 Uiso 1 1 calc R . . . .
C19 C 0.5738(9) 0.1613(8) 1.1145(9) 0.094(5) Uani 1 1 d . . . . .
H19A H 0.5977 0.1578 1.1535 0.142 Uiso 1 1 calc GR . . . .
H19B H 0.5841 0.2150 1.1272 0.142 Uiso 1 1 calc GR . . . .
H19C H 0.5955 0.1364 1.0775 0.142 Uiso 1 1 calc GR . . . .
C20 C 0.7324(9) 0.4711(9) 1.0928(8) 0.096(5) Uani 1 1 d . . . . .
H20A H 0.6810 0.4745 1.0791 0.144 Uiso 1 1 calc GR . . . .
H20B H 0.7549 0.4577 1.0550 0.144 Uiso 1 1 calc GR . . . .
H20C H 0.7659 0.5204 1.1312 0.144 Uiso 1 1 calc GR . . . .
C21 C 0.8567(6) 0.4356(8) 1.2109(5) 0.073(4) Uani 1 1 d . . . . .
C22 C 0.8508(7) 0.4144(6) 1.2597(9) 0.082(5) Uani 1 1 d G . . . .
C23 C 0.8990(9) 0.4616(10) 1.3254(7) 0.089(5) Uani 1 1 d G . . . .
H23 H 0.8950 0.4472 1.3587 0.106 Uiso 1 1 calc R . . . .
C24 C 0.9530(7) 0.5300(9) 1.3424(5) 0.111(7) Uani 1 1 d G . . . .
H24 H 0.9859 0.5623 1.3873 0.134 Uiso 1 1 calc R . . . .
C25 C 0.9589(6) 0.5512(6) 1.2937(9) 0.080(5) Uani 1 1 d G . . . .
H25 H 0.9959 0.5980 1.3053 0.096 Uiso 1 1 calc R . . . .
C26 C 0.9108(8) 0.5040(9) 1.2280(7) 0.067(4) Uani 1 1 d G . . . .
C27 C 0.8492(9) 0.3198(9) 1.0138(7) 0.086(5) Uani 1 1 d . . . . .
H27A H 0.8553 0.3724 1.0244 0.129 Uiso 1 1 calc R . . . .
H27B H 0.8023 0.2852 0.9763 0.129 Uiso 1 1 calc R . . . .
H27C H 0.8943 0.3064 1.0010 0.129 Uiso 1 1 calc R . . . .
C28 C 0.9403(9) 0.3155(9) 1.1325(8) 0.095(5) Uani 1 1 d . . . . .
H28A H 0.9771 0.3666 1.1512 0.143 Uiso 1 1 calc GR . . . .
H28B H 0.9586 0.2778 1.0997 0.143 Uiso 1 1 calc GR . . . .
H28C H 0.9363 0.3043 1.1691 0.143 Uiso 1 1 calc GR . . . .
C29 C 0.7777(9) 0.2134(8) 1.0619(8) 0.094(5) Uani 1 1 d . . . . .
H29A H 0.7281 0.2021 1.0308 0.141 Uiso 1 1 calc GR . . . .
H29B H 0.7687 0.2109 1.1016 0.141 Uiso 1 1 calc GR . . . .
H29C H 0.8029 0.1760 1.0390 0.141 Uiso 1 1 calc GR . . . .
C30 C 0.3059(9) 0.2477(9) 0.8641(9) 0.101(6) Uani 1 1 d . . . . .
H30A H 0.3515 0.2914 0.8965 0.151 Uiso 1 1 calc GR . . . .
H30B H 0.2742 0.2316 0.8886 0.151 Uiso 1 1 calc GR . . . .
H30C H 0.2753 0.2624 0.8362 0.151 Uiso 1 1 calc GR . . . .
C31 C 0.2200(7) 0.0654(6) 0.7016(6) 0.071(4) Uani 1 1 d . . . . .
C32 C 0.1553(8) 0.0895(6) 0.7021(6) 0.083(5) Uani 1 1 d G . . . .
C33 C 0.1102(6) 0.0799(7) 0.6429(9) 0.096(6) Uani 1 1 d G . . . .
H33 H 0.0660 0.0964 0.6433 0.115 Uiso 1 1 calc R . . . .
C34 C 0.1299(9) 0.0461(7) 0.5832(6) 0.117(7) Uani 1 1 d G . . . .
H34 H 0.0991 0.0395 0.5427 0.140 Uiso 1 1 calc R . . . .
C35 C 0.1946(10) 0.0219(6) 0.5827(6) 0.101(6) Uani 1 1 d G . . . .
H35 H 0.2081 -0.0012 0.5418 0.121 Uiso 1 1 calc R . . . .
C36 C 0.2397(7) 0.0315(6) 0.6419(9) 0.089(5) Uani 1 1 d G . . . .
C37 C 0.1665(10) -0.0731(9) 0.7278(9) 0.114(6) Uani 1 1 d . . . . .
H37A H 0.1840 -0.1128 0.6964 0.172 Uiso 1 1 calc GR . . . .
H37B H 0.1328 -0.0579 0.7025 0.172 Uiso 1 1 calc GR . . . .
H37C H 0.1377 -0.0930 0.7517 0.172 Uiso 1 1 calc GR . . . .
C38 C 0.2317(10) 0.0536(10) 0.8739(8) 0.102(6) Uani 1 1 d . . . . .
H38A H 0.2028 0.0889 0.8762 0.152 Uiso 1 1 calc GR . . . .
H38B H 0.2809 0.0812 0.9099 0.152 Uiso 1 1 calc GR . . . .
H38C H 0.2010 0.0130 0.8796 0.152 Uiso 1 1 calc GR . . . .
C39 C 0.3366(10) -0.0224(10) 0.7961(9) 0.113(6) Uani 1 1 d . . . . .
H39A H 0.3429 -0.0504 0.7511 0.170 Uiso 1 1 calc GR . . . .
H39B H 0.3289 -0.0561 0.8155 0.170 Uiso 1 1 calc GR . . . .
H39C H 0.3831 0.0217 0.8253 0.170 Uiso 1 1 calc GR . . . .
C40 C 0.7247(8) 0.3281(7) 0.8514(7) 0.075(5) Uani 1 1 d . . . . .
H40A H 0.7027 0.3697 0.8690 0.113 Uiso 1 1 calc GR . . . .
H40B H 0.7502 0.3315 0.8182 0.113 Uiso 1 1 calc GR . . . .
H40C H 0.7627 0.3322 0.8886 0.113 Uiso 1 1 calc GR . . . .
C41 C 0.7228(9) 0.1558(6) 0.7245(6) 0.071(5) Uani 1 1 d . . . . .
C42 C 0.8030(9) 0.1800(6) 0.7493(5) 0.080(5) Uani 1 1 d G . . . .
C43 C 0.8481(6) 0.1721(6) 0.7053(8) 0.094(6) Uani 1 1 d G . . . .
H43 H 0.9030 0.1886 0.7222 0.113 Uiso 1 1 calc R . . . .
C44 C 0.8131(8) 0.1399(6) 0.6366(7) 0.087(5) Uani 1 1 d G . . . .
H44 H 0.8440 0.1345 0.6066 0.105 Uiso 1 1 calc R . . . .
C45 C 0.7329(8) 0.1157(6) 0.6119(5) 0.081(5) Uani 1 1 d G U . . .
H45 H 0.7090 0.0938 0.5649 0.097 Uiso 1 1 calc R . . . .
C46 C 0.6877(6) 0.1237(6) 0.6558(7) 0.074(5) Uani 1 1 d G . . . .
C47 C 0.6932(9) 0.0045(8) 0.7253(8) 0.094(5) Uani 1 1 d . . . . .
H47A H 0.6675 -0.0142 0.6777 0.140 Uiso 1 1 calc GR . . . .
H47B H 0.6838 -0.0381 0.7343 0.140 Uiso 1 1 calc GR . . . .
H47C H 0.7490 0.0273 0.7350 0.140 Uiso 1 1 calc GR . . . .
C48 C 0.6959(9) 0.1036(8) 0.8697(7) 0.085(5) Uani 1 1 d . . . . .
H48A H 0.6723 0.1379 0.8995 0.128 Uiso 1 1 calc GR . . . .
H48B H 0.7519 0.1289 0.8834 0.128 Uiso 1 1 calc GR . . . .
H48C H 0.6862 0.0569 0.8728 0.128 Uiso 1 1 calc GR . . . .
C49 C 0.5483(8) 0.0346(8) 0.7538(8) 0.078(5) Uani 1 1 d . . . . .
H49A H 0.5244 0.0728 0.7779 0.118 Uiso 1 1 calc GR . . . .
H49B H 0.5355 -0.0071 0.7638 0.118 Uiso 1 1 calc GR . . . .
H49C H 0.5285 0.0144 0.7051 0.118 Uiso 1 1 calc GR . . . .
C50 C 0.2001(8) 0.3007(9) 0.6911(7) 0.088(5) Uani 1 1 d . . . . .
H50A H 0.2286 0.3233 0.7387 0.132 Uiso 1 1 calc GR . . . .
H50B H 0.1744 0.2460 0.6721 0.132 Uiso 1 1 calc GR . . . .
H50C H 0.1611 0.3254 0.6875 0.132 Uiso 1 1 calc GR . . . .
C51 C 0.1777(10) 0.2061(6) 0.5154(5) 0.067(4) Uani 1 1 d . . . . .
C52 C 0.2154(7) 0.1568(11) 0.4799(8) 0.081(5) Uani 1 1 d G . . . .
C53 C 0.1739(12) 0.0805(9) 0.4344(7) 0.105(6) Uani 1 1 d G . . . .
H53 H 0.1996 0.0468 0.4102 0.126 Uiso 1 1 calc R . . . .
C54 C 0.0947(12) 0.0536(7) 0.4243(6) 0.110(7) Uani 1 1 d G . . . .
H54 H 0.0663 0.0015 0.3932 0.133 Uiso 1 1 calc R . . . .
C55 C 0.0570(7) 0.1030(12) 0.4598(9) 0.103(6) Uani 1 1 d G . . . .
H55 H 0.0029 0.0846 0.4529 0.124 Uiso 1 1 calc R . . . .
C56 C 0.0986(10) 0.1792(10) 0.5053(7) 0.093(6) Uani 1 1 d G . . . .
C57 C 0.1847(10) 0.4217(9) 0.5689(9) 0.114(7) Uani 1 1 d . . . . .
H57A H 0.1343 0.4000 0.5728 0.172 Uiso 1 1 calc GR . . . .
H57B H 0.1782 0.4473 0.5425 0.172 Uiso 1 1 calc GR . . . .
H57C H 0.2200 0.4587 0.6141 0.172 Uiso 1 1 calc GR . . . .
C58 C 0.1697(9) 0.2918(10) 0.4364(8) 0.106(6) Uani 1 1 d . . . . .
H58A H 0.1150 0.2703 0.4315 0.160 Uiso 1 1 calc GR . . . .
H58B H 0.1900 0.2504 0.4123 0.160 Uiso 1 1 calc GR . . . .
H58C H 0.1750 0.3260 0.4176 0.160 Uiso 1 1 calc GR . . . .
C59 C 0.3236(10) 0.3908(10) 0.5301(8) 0.115(7) Uani 1 1 d . . . . .
H59A H 0.3410 0.3528 0.4968 0.173 Uiso 1 1 calc GR . . . .
H59B H 0.3583 0.4117 0.5754 0.173 Uiso 1 1 calc GR . . . .
H59C H 0.3241 0.4321 0.5200 0.173 Uiso 1 1 calc GR . . . .
C60 C 0.6586(9) 0.4821(9) 0.7882(7) 0.086(5) Uani 1 1 d . . . . .
H60A H 0.6298 0.4831 0.8206 0.129 Uiso 1 1 calc GR . . . .
H60B H 0.6887 0.5343 0.8018 0.129 Uiso 1 1 calc GR . . . .
H60C H 0.6937 0.4524 0.7872 0.129 Uiso 1 1 calc GR . . . .
C61 C 0.7217(6) 0.4748(9) 0.6663(5) 0.072(4) Uani 1 1 d . . . . .
C62 C 0.7523(10) 0.5520(9) 0.6880(6) 0.072(5) Uani 1 1 d G . . . .
C63 C 0.8319(11) 0.5857(6) 0.7055(5) 0.095(6) Uani 1 1 d G . . . .
H63 H 0.8528 0.6384 0.7204 0.114 Uiso 1 1 calc R . . . .
C64 C 0.8808(6) 0.5422(11) 0.7013(6) 0.106(6) Uani 1 1 d G . . . .
H64 H 0.9352 0.5652 0.7132 0.128 Uiso 1 1 calc R . . . .
C65 C 0.8502(9) 0.4650(11) 0.6795(6) 0.081(5) Uani 1 1 d G . . . .
H65 H 0.8836 0.4352 0.6766 0.098 Uiso 1 1 calc R . . . .
C66 C 0.7706(10) 0.4313(6) 0.6620(5) 0.068(4) Uani 1 1 d G . . . .
C67 C 0.5245(16) 0.3052(16) 0.5204(12) 0.099(7) Uani 0.69(2) 1 d . U P A 2
H67A H 0.4719 0.3080 0.5185 0.148 Uiso 0.69(2) 1 calc R . P A 2
H67B H 0.5375 0.2818 0.5476 0.148 Uiso 0.69(2) 1 calc R . P A 2
H67C H 0.5273 0.2742 0.4746 0.148 Uiso 0.69(2) 1 calc R . P A 2
C68 C 0.663(2) 0.411(3) 0.512(3) 0.076(7) Uani 0.69(2) 1 d . U P A 2
H68A H 0.6841 0.4650 0.5256 0.114 Uiso 0.69(2) 1 calc R . P A 2
H68B H 0.6370 0.3817 0.4629 0.114 Uiso 0.69(2) 1 calc R . P A 2
H68C H 0.7049 0.3923 0.5219 0.114 Uiso 0.69(2) 1 calc R . P A 2
C69 C 0.5372(14) 0.4706(17) 0.5534(13) 0.091(6) Uani 0.69(2) 1 d . U P A 2
H69A H 0.5727 0.5231 0.5810 0.137 Uiso 0.69(2) 1 calc R . P A 2
H69B H 0.4923 0.4653 0.5705 0.137 Uiso 0.69(2) 1 calc R . P A 2
H69C H 0.5199 0.4588 0.5064 0.137 Uiso 0.69(2) 1 calc R . P A 2
C67A C 0.566(3) 0.274(3) 0.514(3) 0.090(9) Uani 0.31(2) 1 d . U P A 1
H67D H 0.5212 0.2538 0.5262 0.135 Uiso 0.31(2) 1 calc R . P A 1
H67E H 0.6108 0.2634 0.5315 0.135 Uiso 0.31(2) 1 calc R . P A 1
H67F H 0.5532 0.2497 0.4646 0.135 Uiso 0.31(2) 1 calc R . P A 1
C68A C 0.674(6) 0.396(7) 0.514(7) 0.093(10) Uani 0.31(2) 1 d . U P A 1
H68D H 0.7021 0.4480 0.5250 0.140 Uiso 0.31(2) 1 calc R . P A 1
H68E H 0.6521 0.3637 0.4654 0.140 Uiso 0.31(2) 1 calc R . P A 1
H68F H 0.7105 0.3756 0.5310 0.140 Uiso 0.31(2) 1 calc R . P A 1
C69A C 0.504(3) 0.404(4) 0.528(3) 0.096(9) Uani 0.31(2) 1 d . U P A 1
H69D H 0.5081 0.4571 0.5430 0.143 Uiso 0.31(2) 1 calc R . P A 1
H69E H 0.4661 0.3821 0.5446 0.143 Uiso 0.31(2) 1 calc R . P A 1
H69F H 0.4885 0.3748 0.4783 0.143 Uiso 0.31(2) 1 calc R . P A 1
C121 C 0.2494(10) 0.0882(10) 1.0610(8) 0.083(5) Uani 1 1 d . . . . .
H121 H 0.2834 0.1058 1.0378 0.099 Uiso 1 1 calc R . . . .
C122 C 0.1759(9) 0.1084(9) 1.0493(8) 0.090(5) Uani 1 1 d . . . . .
H12A H 0.1518 0.0849 1.0006 0.135 Uiso 1 1 calc GR . . . .
H12B H 0.1888 0.1639 1.0704 0.135 Uiso 1 1 calc GR . . . .
H12C H 0.1397 0.0893 1.0692 0.135 Uiso 1 1 calc GR . . . .
C123 C 0.2334(11) 0.0021(9) 1.0297(9) 0.113(6) Uani 1 1 d . . . . .
H12D H 0.2073 -0.0231 0.9813 0.169 Uiso 1 1 calc GR . . . .
H12E H 0.2002 -0.0173 1.0514 0.169 Uiso 1 1 calc GR . . . .
H12F H 0.2824 -0.0084 1.0364 0.169 Uiso 1 1 calc GR . . . .
C161 C 0.4953(11) 0.2571(10) 1.2663(8) 0.088(5) Uani 1 1 d . . . . .
H161 H 0.5173 0.2606 1.2306 0.105 Uiso 1 1 calc R . . . .
C162 C 0.5424(9) 0.2199(9) 1.2983(8) 0.090(5) Uani 1 1 d . . . . .
H16A H 0.5398 0.1696 1.2628 0.135 Uiso 1 1 calc GR . . . .
H16B H 0.5200 0.2142 1.3322 0.135 Uiso 1 1 calc GR . . . .
H16C H 0.5965 0.2526 1.3198 0.135 Uiso 1 1 calc GR . . . .
C163 C 0.5076(10) 0.3375(10) 1.3224(8) 0.101(6) Uani 1 1 d . . . . .
H16D H 0.4775 0.3619 1.3049 0.151 Uiso 1 1 calc GR . . . .
H16E H 0.5627 0.3673 1.3388 0.151 Uiso 1 1 calc GR . . . .
H16F H 0.4906 0.3351 1.3597 0.151 Uiso 1 1 calc GR . . . .
C221 C 0.7904(10) 0.3413(10) 1.2460(8) 0.087(5) Uani 1 1 d . . . . .
H221 H 0.7588 0.3146 1.1977 0.104 Uiso 1 1 calc R . . . .
C222 C 0.7340(12) 0.3578(11) 1.2900(9) 0.122(7) Uani 1 1 d . . . . .
H22A H 0.7118 0.3951 1.2859 0.183 Uiso 1 1 calc GR . . . .
H22B H 0.7622 0.3783 1.3374 0.183 Uiso 1 1 calc GR . . . .
H22C H 0.6923 0.3104 1.2746 0.183 Uiso 1 1 calc GR . . . .
C223 C 0.8273(11) 0.2843(11) 1.2563(10) 0.125(7) Uani 1 1 d . . . . .
H22D H 0.8620 0.2717 1.2278 0.188 Uiso 1 1 calc GR . . . .
H22E H 0.7862 0.2376 1.2437 0.188 Uiso 1 1 calc GR . . . .
H22F H 0.8568 0.3078 1.3038 0.188 Uiso 1 1 calc GR . . . .
C261 C 0.9260(9) 0.5279(8) 1.1767(8) 0.071(4) Uani 1 1 d . . . . .
H261 H 0.8839 0.4917 1.1335 0.085 Uiso 1 1 calc R . . . .
C262 C 0.9211(10) 0.6093(9) 1.1979(8) 0.105(6) Uani 1 1 d . . . . .
H26A H 0.8706 0.6113 1.2053 0.157 Uiso 1 1 calc GR . . . .
H26B H 0.9273 0.6212 1.1621 0.157 Uiso 1 1 calc GR . . . .
H26C H 0.9622 0.6467 1.2398 0.157 Uiso 1 1 calc GR . . . .
C263 C 1.0023(9) 0.5236(10) 1.1613(9) 0.107(6) Uani 1 1 d . . . . .
H26D H 1.0078 0.4742 1.1523 0.160 Uiso 1 1 calc GR . . . .
H26E H 1.0451 0.5647 1.2001 0.160 Uiso 1 1 calc GR . . . .
H26F H 1.0032 0.5293 1.1215 0.160 Uiso 1 1 calc GR . . . .
C321 C 0.1244(10) 0.1229(10) 0.7619(8) 0.084(5) Uani 1 1 d . . . . .
H321 H 0.1668 0.1390 0.8030 0.101 Uiso 1 1 calc R . . . .
C322 C 0.0548(10) 0.0646(12) 0.7596(10) 0.128(7) Uani 1 1 d . . . . .
H32A H 0.0685 0.0192 0.7536 0.192 Uiso 1 1 calc GR . . . .
H32B H 0.0105 0.0501 0.7217 0.192 Uiso 1 1 calc GR . . . .
H32C H 0.0411 0.0873 0.8019 0.192 Uiso 1 1 calc GR . . . .
C323 C 0.1044(10) 0.1970(11) 0.7713(9) 0.119(7) Uani 1 1 d . . . . .
H32D H 0.1517 0.2366 0.7806 0.179 Uiso 1 1 calc GR . . . .
H32E H 0.0823 0.2154 0.8093 0.179 Uiso 1 1 calc GR . . . .
H32F H 0.0667 0.1848 0.7300 0.179 Uiso 1 1 calc GR . . . .
C361 C 0.3053(13) -0.0045(12) 0.6372(9) 0.122(7) Uani 1 1 d . . . . .
H361 H 0.3325 0.0115 0.6848 0.146 Uiso 1 1 calc R . . . .
C362 C 0.3685(11) 0.0342(11) 0.6114(9) 0.122(7) Uani 1 1 d . . . . .
H36A H 0.3874 0.0896 0.6415 0.183 Uiso 1 1 calc GR . . . .
H36B H 0.3444 0.0225 0.5654 0.183 Uiso 1 1 calc GR . . . .
H36C H 0.4120 0.0141 0.6116 0.183 Uiso 1 1 calc GR . . . .
C363 C 0.2788(14) -0.0929(11) 0.5986(11) 0.167(10) Uani 1 1 d . . . . .
H36D H 0.2549 -0.1120 0.6253 0.250 Uiso 1 1 calc GR . . . .
H36E H 0.3237 -0.1102 0.5911 0.250 Uiso 1 1 calc GR . . . .
H36F H 0.2410 -0.1125 0.5550 0.250 Uiso 1 1 calc GR . . . .
C421 C 0.8501(10) 0.2175(10) 0.8216(8) 0.084(5) Uani 1 1 d . . . . .
H421 H 0.8123 0.2264 0.8486 0.101 Uiso 1 1 calc R . . . .
C422 C 0.8878(10) 0.1635(11) 0.8363(9) 0.116(7) Uani 1 1 d . . . . .
H42A H 0.8471 0.1181 0.8268 0.174 Uiso 1 1 calc GR . . . .
H42B H 0.9184 0.1904 0.8838 0.174 Uiso 1 1 calc GR . . . .
H42C H 0.9216 0.1483 0.8074 0.174 Uiso 1 1 calc GR . . . .
C423 C 0.9082(9) 0.2956(9) 0.8481(8) 0.093(5) Uani 1 1 d . . . . .
H42D H 0.8818 0.3279 0.8389 0.140 Uiso 1 1 calc R . . . .
H42E H 0.9490 0.2901 0.8255 0.140 Uiso 1 1 calc R . . . .
H42F H 0.9312 0.3191 0.8969 0.140 Uiso 1 1 calc R . . . .
C461 C 0.6021(9) 0.0987(8) 0.6257(7) 0.074(5) Uani 1 1 d . . . . .
H461 H 0.5789 0.1117 0.6641 0.089 Uiso 1 1 calc R . . . .
C462 C 0.5676(10) 0.0125(8) 0.5790(8) 0.092(5) Uani 1 1 d . . . . .
H46A H 0.5810 -0.0134 0.6038 0.139 Uiso 1 1 calc GR . . . .
H46B H 0.5884 -0.0029 0.5402 0.139 Uiso 1 1 calc GR . . . .
H46C H 0.5111 -0.0017 0.5632 0.139 Uiso 1 1 calc GR . . . .
C463 C 0.5773(9) 0.1404(9) 0.5901(7) 0.091(5) Uani 1 1 d . . . . .
H46D H 0.5916 0.1948 0.6229 0.137 Uiso 1 1 calc GR . . . .
H46E H 0.5211 0.1194 0.5694 0.137 Uiso 1 1 calc GR . . . .
H46F H 0.6033 0.1337 0.5549 0.137 Uiso 1 1 calc GR . . . .
C521 C 0.3002(13) 0.1816(11) 0.4863(9) 0.106(6) Uani 1 1 d . . . . .
H521 H 0.3230 0.2357 0.5239 0.127 Uiso 1 1 calc R . . . .
C522 C 0.3416(12) 0.1323(10) 0.5073(9) 0.123(7) Uani 1 1 d . . . . .
H52A H 0.3299 0.1341 0.5477 0.184 Uiso 1 1 calc GR . . . .
H52B H 0.3978 0.1530 0.5168 0.184 Uiso 1 1 calc GR . . . .
H52C H 0.3229 0.0793 0.4702 0.184 Uiso 1 1 calc GR . . . .
C523 C 0.3178(10) 0.1794(10) 0.4224(8) 0.116(7) Uani 1 1 d . . . . .
H52D H 0.3739 0.1971 0.4305 0.174 Uiso 1 1 calc GR . . . .
H52E H 0.2947 0.2128 0.4118 0.174 Uiso 1 1 calc GR . . . .
H52F H 0.2958 0.1271 0.3844 0.174 Uiso 1 1 calc GR . . . .
C561 C 0.0493(10) 0.2295(10) 0.5419(9) 0.099(6) Uani 1 1 d . . . . .
H561 H 0.0863 0.2810 0.5769 0.119 Uiso 1 1 calc R . . . .
C562 C 0.0064(10) 0.1966(10) 0.5785(9) 0.106(6) Uani 1 1 d . . . . .
H56A H -0.0255 0.2275 0.5991 0.159 Uiso 1 1 calc GR . . . .
H56B H 0.0438 0.1968 0.6137 0.159 Uiso 1 1 calc GR . . . .
H56C H -0.0269 0.1441 0.5462 0.159 Uiso 1 1 calc GR . . . .
C563 C -0.0067(10) 0.2411(12) 0.4932(10) 0.130(7) Uani 1 1 d . . . . .
H56D H -0.0430 0.2636 0.5155 0.195 Uiso 1 1 calc GR . . . .
H56E H -0.0355 0.1917 0.4526 0.195 Uiso 1 1 calc GR . . . .
H56F H 0.0229 0.2752 0.4803 0.195 Uiso 1 1 calc GR . . . .
C621 C 0.7029(10) 0.6016(9) 0.6928(9) 0.089(5) Uani 1 1 d . U . . .
H621 H 0.6474 0.5706 0.6793 0.107 Uiso 1 1 calc R . . . .
C622 C 0.7122(13) 0.6377(10) 0.6489(9) 0.127(8) Uani 1 1 d . . . . .
H62A H 0.6940 0.5978 0.6012 0.190 Uiso 1 1 calc GR . . . .
H62B H 0.7669 0.6661 0.6603 0.190 Uiso 1 1 calc GR . . . .
H62C H 0.6817 0.6726 0.6567 0.190 Uiso 1 1 calc GR . . . .
C623 C 0.7250(12) 0.6678(10) 0.7659(10) 0.131(8) Uani 1 1 d . . . . .
H62D H 0.6907 0.6987 0.7689 0.196 Uiso 1 1 calc GR . . . .
H62E H 0.7788 0.6996 0.7789 0.196 Uiso 1 1 calc GR . . . .
H62F H 0.7195 0.6471 0.7963 0.196 Uiso 1 1 calc GR . . . .
C661 C 0.7430(10) 0.3468(10) 0.6399(8) 0.084(5) Uani 1 1 d . . . . .
H661 H 0.6852 0.3306 0.6279 0.101 Uiso 1 1 calc R . . . .
C662 C 0.7633(12) 0.2953(10) 0.5782(9) 0.126(7) Uani 1 1 d . . . . .
H66A H 0.7458 0.3048 0.5413 0.188 Uiso 1 1 calc GR . . . .
H66B H 0.7377 0.2419 0.5643 0.188 Uiso 1 1 calc GR . . . .
H66C H 0.8195 0.3058 0.5890 0.188 Uiso 1 1 calc GR . . . .
C663 C 0.7705(11) 0.3319(9) 0.6973(8) 0.108(6) Uani 1 1 d . . . . .
H66D H 0.7555 0.2768 0.6801 0.162 Uiso 1 1 calc GR . . . .
H66E H 0.7465 0.3552 0.7331 0.162 Uiso 1 1 calc GR . . . .
H66F H 0.8269 0.3542 0.7156 0.162 Uiso 1 1 calc GR . . . .
C71 C 0.5966(9) 0.5150(11) 0.9456(7) 0.094(5) Uani 1 1 d . . . . .
C72 C 0.5691(12) 0.4369(11) 0.9212(9) 0.135(9) Uani 1 1 d G . . . .
H72 H 0.6029 0.4116 0.9302 0.162 Uiso 1 1 calc R . . . .
C73 C 0.4922(13) 0.3958(8) 0.8834(8) 0.213(18) Uani 1 1 d G . . . .
H73 H 0.4735 0.3424 0.8667 0.256 Uiso 1 1 calc R . . . .
C74 C 0.4428(9) 0.4328(15) 0.8701(8) 0.168(12) Uani 1 1 d G . . . .
H74 H 0.3903 0.4047 0.8444 0.202 Uiso 1 1 calc R . . . .
C75 C 0.4703(13) 0.5109(16) 0.8946(10) 0.23(2) Uani 1 1 d G . . . .
H75 H 0.4365 0.5362 0.8856 0.278 Uiso 1 1 calc R . . . .
C76 C 0.5471(14) 0.5520(9) 0.9324(9) 0.153(10) Uani 1 1 d G . . . .
H76 H 0.5659 0.6054 0.9491 0.183 Uiso 1 1 calc R . . . .
C77 C 0.6766(13) 0.5600(12) 0.9826(10) 0.133(7) Uani 1 1 d . . . . .
H77A H 0.7005 0.5338 1.0025 0.200 Uiso 1 1 calc GR . . . .
H77B H 0.6794 0.6100 1.0185 0.200 Uiso 1 1 calc GR . . . .
H77C H 0.7043 0.5667 0.9518 0.200 Uiso 1 1 calc GR . . . .
C81 C 1.1183(11) 0.4110(14) 1.0250(15) 0.21(2) Uani 1 1 d D . . . .
C82 C 1.1353(9) 0.4272(12) 1.0917(11) 0.137(8) Uani 1 1 d G . . . .
H82 H 1.1447 0.4776 1.1271 0.165 Uiso 1 1 calc R . . . .
C83 C 1.1386(9) 0.370(2) 1.1067(10) 0.196(16) Uani 1 1 d G . . . .
H83 H 1.1503 0.3807 1.1523 0.235 Uiso 1 1 calc R . . . .
C84 C 1.1249(11) 0.2959(16) 1.0549(17) 0.24(2) Uani 1 1 d G . . . .
H84 H 1.1272 0.2566 1.0651 0.293 Uiso 1 1 calc R . . . .
C85 C 1.1078(11) 0.2798(11) 0.9881(14) 0.29(3) Uani 1 1 d G . . . .
H85 H 1.0984 0.2294 0.9527 0.348 Uiso 1 1 calc R . . . .
C86 C 1.1045(11) 0.3373(17) 0.9732(9) 0.24(2) Uani 1 1 d G . . . .
H86 H 1.0929 0.3262 0.9275 0.284 Uiso 1 1 calc R . . . .
C87 C 1.1100(15) 0.4636(18) 1.0042(14) 0.224(15) Uani 1 1 d D . . . .
H87A H 1.1401 0.5152 1.0409 0.336 Uiso 1 1 calc GR . . . .
H87B H 1.0552 0.4596 0.9925 0.336 Uiso 1 1 calc GR . . . .
H87C H 1.1288 0.4527 0.9645 0.336 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu8 2.689(3) . ?
Cu1 Cu9 2.657(3) . ?
Cu1 O12 1.823(8) . ?
Cu1 O31 1.855(9) . ?
Cu2 Cu8 2.650(3) . ?
Cu2 Cu9 2.697(3) . ?
Cu2 O22 1.835(9) . ?
Cu2 O41 1.822(8) . ?
Cu3 Cu10 2.703(3) . ?
Cu3 Cu11 2.707(3) . ?
Cu3 O32 1.808(9) . ?
Cu3 O51 1.849(9) . ?
Cu4 Cu10 2.657(3) . ?
Cu4 Cu11 2.687(3) . ?
Cu4 O42 1.813(8) . ?
Cu4 O61 1.846(9) . ?
Cu5 Cu7 2.649(3) 2_667 ?
Cu5 Cu12 2.746(3) . ?
Cu5 O21 1.849(9) 2_667 ?
Cu5 O52 1.829(9) . ?
Cu6 Cu7 2.729(3) 2_667 ?
Cu6 Cu12 2.636(3) . ?
Cu6 O11 1.832(9) 2_667 ?
Cu6 O62 1.838(9) . ?
Cu7 Cu5 2.649(3) 2_667 ?
Cu7 Cu6 2.729(3) 2_667 ?
Cu7 Cu8 2.643(3) . ?
Cu7 O11 1.829(9) . ?
Cu7 O21 1.839(9) . ?
Cu8 O12 1.820(8) . ?
Cu8 O22 1.842(9) . ?
Cu9 Cu10 2.638(3) . ?
Cu9 O31 1.846(9) . ?
Cu9 O41 1.837(9) . ?
Cu10 O32 1.851(10) . ?
Cu10 O42 1.822(9) . ?
Cu11 Cu12 2.628(2) . ?
Cu11 O51 1.840(9) . ?
Cu11 O61 1.829(10) . ?
Cu12 O52 1.854(9) . ?
Cu12 O62 1.844(9) . ?
Si1 O11 1.627(10) . ?
Si1 O12 1.664(9) . ?
Si1 N1 1.718(11) . ?
Si1 C10 1.811(14) . ?
Si2 O21 1.629(10) . ?
Si2 O22 1.623(10) . ?
Si2 N2 1.721(12) . ?
Si2 C20 1.828(15) . ?
Si3 O31 1.644(10) . ?
Si3 O32 1.653(11) . ?
Si3 N3 1.710(12) . ?
Si3 C30 1.867(15) . ?
Si4 O41 1.653(9) . ?
Si4 O42 1.643(9) . ?
Si4 N4 1.713(11) . ?
Si4 C40 1.828(13) . ?
Si5 O51 1.638(9) . ?
Si5 O52 1.641(9) . ?
Si5 N5 1.743(12) . ?
Si5 C50 1.856(14) . ?
Si6 O61 1.644(10) . ?
Si6 O62 1.638(10) . ?
Si6 N6 1.770(12) . ?
Si6 C60 1.865(15) . ?
Si11 N1 1.740(11) . ?
Si11 C17 1.864(15) . ?
Si11 C18 1.891(15) . ?
Si11 C19 1.867(16) . ?
Si21 N2 1.752(12) . ?
Si21 C27 1.851(14) . ?
Si21 C28 1.905(15) . ?
Si21 C29 1.863(15) . ?
Si31 N3 1.770(13) . ?
Si31 C37 1.848(17) . ?
Si31 C38 1.880(16) . ?
Si31 C39 1.858(17) . ?
Si41 N4 1.755(10) . ?
Si41 C47 1.893(15) . ?
Si41 C48 1.862(14) . ?
Si41 C49 1.824(14) . ?
Si51 N5 1.740(12) . ?
Si51 C57 1.823(17) . ?
Si51 C58 1.845(16) . ?
Si51 C59 1.836(17) . ?
Si61 N6 1.741(13) . ?
Si61 C67 1.79(3) . ?
Si61 C68 1.86(5) . ?
Si61 C69 1.99(2) . ?
Si61 C67A 2.22(6) . ?
Si61 C68A 1.95(12) . ?
Si61 C69A 1.69(5) . ?
O11 Cu6 1.832(9) 2_667 ?
O21 Cu5 1.849(9) 2_667 ?
N1 C11 1.509(13) . ?
N2 C21 1.446(14) . ?
N3 C31 1.425(14) . ?
N4 C41 1.456(13) . ?
N5 C51 1.434(14) . ?
N6 C61 1.444(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 C121 1.593(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C161 1.519(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 C221 1.542(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 C261 1.516(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C321 1.509(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 C361 1.55(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C421 1.500(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 C461 1.495(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 C521 1.50(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 C561 1.58(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 C621 1.493(18) . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 C661 1.523(18) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.522(19) . ?
C121 C123 1.53(2) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C161 H161 1.0000 . ?
C161 C162 1.58(2) . ?
C161 C163 1.524(19) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C221 H221 1.0000 . ?
C221 C222 1.55(2) . ?
C221 C223 1.57(2) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C261 H261 1.0000 . ?
C261 C262 1.558(19) . ?
C261 C263 1.517(19) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C321 H321 1.0000 . ?
C321 C322 1.54(2) . ?
C321 C323 1.58(2) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C361 H361 1.0000 . ?
C361 C362 1.62(2) . ?
C361 C363 1.55(2) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C421 H421 1.0000 . ?
C421 C422 1.562(19) . ?
C421 C423 1.519(19) . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C423 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C461 H461 1.0000 . ?
C461 C462 1.528(18) . ?
C461 C463 1.521(18) . ?
C462 H46A 0.9800 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C463 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C521 H521 1.0000 . ?
C521 C522 1.59(2) . ?
C521 C523 1.54(2) . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C561 H561 1.0000 . ?
C561 C562 1.52(2) . ?
C561 C563 1.54(2) . ?
C562 H56A 0.9800 . ?
C562 H56B 0.9800 . ?
C562 H56C 0.9800 . ?
C563 H56D 0.9800 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C621 H621 1.0000 . ?
C621 C622 1.52(2) . ?
C621 C623 1.54(2) . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C661 H661 1.0000 . ?
C661 C662 1.51(2) . ?
C661 C663 1.528(19) . ?
C662 H66A 0.9800 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C663 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.44(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.40(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu9 Cu1 Cu8 87.12(8) . . ?
O12 Cu1 Cu8 42.4(3) . . ?
O12 Cu1 Cu9 129.2(3) . . ?
O12 Cu1 O31 172.6(4) . . ?
O31 Cu1 Cu8 131.1(3) . . ?
O31 Cu1 Cu9 44.0(3) . . ?
Cu8 Cu2 Cu9 87.10(8) . . ?
O22 Cu2 Cu8 44.0(3) . . ?
O22 Cu2 Cu9 131.0(3) . . ?
O41 Cu2 Cu8 129.5(3) . . ?
O41 Cu2 Cu9 42.7(3) . . ?
O41 Cu2 O22 173.1(4) . . ?
Cu10 Cu3 Cu11 86.05(8) . . ?
O32 Cu3 Cu10 43.0(3) . . ?
O32 Cu3 Cu11 128.6(3) . . ?
O32 Cu3 O51 171.2(4) . . ?
O51 Cu3 Cu10 128.4(3) . . ?
O51 Cu3 Cu11 42.7(3) . . ?
Cu10 Cu4 Cu11 87.37(8) . . ?
O42 Cu4 Cu10 43.1(3) . . ?
O42 Cu4 Cu11 130.2(3) . . ?
O42 Cu4 O61 172.9(4) . . ?
O61 Cu4 Cu10 129.8(3) . . ?
O61 Cu4 Cu11 42.8(3) . . ?
Cu7 Cu5 Cu12 85.90(8) 2_667 . ?
O21 Cu5 Cu7 43.9(3) 2_667 2_667 ?
O21 Cu5 Cu12 129.4(3) 2_667 . ?
O52 Cu5 Cu7 127.6(3) . 2_667 ?
O52 Cu5 Cu12 42.1(3) . . ?
O52 Cu5 O21 171.5(4) . 2_667 ?
Cu12 Cu6 Cu7 86.50(8) . 2_667 ?
O11 Cu6 Cu7 41.8(3) 2_667 2_667 ?
O11 Cu6 Cu12 128.0(3) 2_667 . ?
O11 Cu6 O62 172.1(4) 2_667 . ?
O62 Cu6 Cu7 130.8(3) . 2_667 ?
O62 Cu6 Cu12 44.4(3) . . ?
Cu5 Cu7 Cu6 93.83(8) 2_667 2_667 ?
Cu8 Cu7 Cu5 127.70(10) . 2_667 ?
Cu8 Cu7 Cu6 127.58(10) . 2_667 ?
O11 Cu7 Cu5 135.5(3) . 2_667 ?
O11 Cu7 Cu6 41.8(3) . 2_667 ?
O11 Cu7 Cu8 92.5(3) . . ?
O11 Cu7 O21 177.1(4) . . ?
O21 Cu7 Cu5 44.3(3) . 2_667 ?
O21 Cu7 Cu6 137.4(3) . 2_667 ?
O21 Cu7 Cu8 86.6(3) . . ?
Cu2 Cu8 Cu1 93.04(8) . . ?
Cu7 Cu8 Cu1 124.51(9) . . ?
Cu7 Cu8 Cu2 133.19(10) . . ?
O12 Cu8 Cu1 42.5(3) . . ?
O12 Cu8 Cu2 135.3(3) . . ?
O12 Cu8 Cu7 87.7(3) . . ?
O12 Cu8 O22 179.1(4) . . ?
O22 Cu8 Cu1 136.6(3) . . ?
O22 Cu8 Cu2 43.8(3) . . ?
O22 Cu8 Cu7 93.2(3) . . ?
Cu1 Cu9 Cu2 92.69(8) . . ?
Cu10 Cu9 Cu1 129.24(9) . . ?
Cu10 Cu9 Cu2 122.06(9) . . ?
O31 Cu9 Cu1 44.3(3) . . ?
O31 Cu9 Cu2 136.8(3) . . ?
O31 Cu9 Cu10 92.1(3) . . ?
O41 Cu9 Cu1 134.8(3) . . ?
O41 Cu9 Cu2 42.3(3) . . ?
O41 Cu9 Cu10 88.9(3) . . ?
O41 Cu9 O31 179.0(4) . . ?
Cu4 Cu10 Cu3 93.65(8) . . ?
Cu9 Cu10 Cu3 129.13(9) . . ?
Cu9 Cu10 Cu4 128.90(10) . . ?
O32 Cu10 Cu3 41.8(3) . . ?
O32 Cu10 Cu4 134.7(3) . . ?
O32 Cu10 Cu9 89.3(3) . . ?
O42 Cu10 Cu3 136.3(3) . . ?
O42 Cu10 Cu4 42.9(3) . . ?
O42 Cu10 Cu9 91.6(3) . . ?
O42 Cu10 O32 176.4(4) . . ?
Cu4 Cu11 Cu3 92.89(8) . . ?
Cu12 Cu11 Cu3 116.87(9) . . ?
Cu12 Cu11 Cu4 121.54(10) . . ?
O51 Cu11 Cu3 42.9(3) . . ?
O51 Cu11 Cu4 135.5(3) . . ?
O51 Cu11 Cu12 90.4(3) . . ?
O61 Cu11 Cu3 135.6(3) . . ?
O61 Cu11 Cu4 43.3(3) . . ?
O61 Cu11 Cu12 89.2(3) . . ?
O61 Cu11 O51 177.7(4) . . ?
Cu6 Cu12 Cu5 93.73(8) . . ?
Cu11 Cu12 Cu5 120.80(9) . . ?
Cu11 Cu12 Cu6 126.16(9) . . ?
O52 Cu12 Cu5 41.4(3) . . ?
O52 Cu12 Cu6 134.9(3) . . ?
O52 Cu12 Cu11 90.9(3) . . ?
O62 Cu12 Cu5 137.8(3) . . ?
O62 Cu12 Cu6 44.2(3) . . ?
O62 Cu12 Cu11 90.5(3) . . ?
O62 Cu12 O52 178.6(4) . . ?
O11 Si1 O12 107.3(5) . . ?
O11 Si1 N1 110.7(5) . . ?
O11 Si1 C10 108.8(6) . . ?
O12 Si1 N1 103.6(5) . . ?
O12 Si1 C10 109.3(6) . . ?
N1 Si1 C10 116.7(6) . . ?
O21 Si2 N2 109.7(6) . . ?
O21 Si2 C20 108.4(6) . . ?
O22 Si2 O21 108.4(5) . . ?
O22 Si2 N2 107.3(5) . . ?
O22 Si2 C20 107.5(6) . . ?
N2 Si2 C20 115.3(7) . . ?
O31 Si3 O32 109.3(5) . . ?
O31 Si3 N3 106.8(6) . . ?
O31 Si3 C30 108.1(7) . . ?
O32 Si3 N3 109.0(6) . . ?
O32 Si3 C30 107.9(7) . . ?
N3 Si3 C30 115.6(7) . . ?
O41 Si4 N4 104.8(5) . . ?
O41 Si4 C40 109.9(6) . . ?
O42 Si4 O41 107.2(5) . . ?
O42 Si4 N4 113.7(5) . . ?
O42 Si4 C40 108.3(6) . . ?
N4 Si4 C40 112.7(6) . . ?
O51 Si5 O52 109.0(5) . . ?
O51 Si5 N5 111.1(5) . . ?
O51 Si5 C50 108.1(6) . . ?
O52 Si5 N5 104.4(6) . . ?
O52 Si5 C50 110.7(6) . . ?
N5 Si5 C50 113.4(6) . . ?
O61 Si6 N6 109.2(6) . . ?
O61 Si6 C60 110.0(6) . . ?
O62 Si6 O61 105.8(5) . . ?
O62 Si6 N6 111.3(5) . . ?
O62 Si6 C60 109.6(6) . . ?
N6 Si6 C60 110.9(7) . . ?
N1 Si11 C17 110.5(6) . . ?
N1 Si11 C18 110.9(6) . . ?
N1 Si11 C19 109.3(6) . . ?
C17 Si11 C18 109.0(7) . . ?
C17 Si11 C19 106.5(7) . . ?
C19 Si11 C18 110.4(7) . . ?
N2 Si21 C27 109.4(6) . . ?
N2 Si21 C28 112.2(7) . . ?
N2 Si21 C29 113.6(7) . . ?
C27 Si21 C28 107.7(7) . . ?
C27 Si21 C29 109.8(8) . . ?
C29 Si21 C28 104.0(7) . . ?
N3 Si31 C37 110.3(7) . . ?
N3 Si31 C38 108.7(7) . . ?
N3 Si31 C39 111.1(7) . . ?
C37 Si31 C38 108.8(8) . . ?
C37 Si31 C39 108.3(8) . . ?
C39 Si31 C38 109.6(8) . . ?
N4 Si41 C47 110.0(6) . . ?
N4 Si41 C48 109.7(6) . . ?
N4 Si41 C49 111.9(6) . . ?
C48 Si41 C47 107.2(7) . . ?
C49 Si41 C47 106.6(7) . . ?
C49 Si41 C48 111.4(7) . . ?
N5 Si51 C57 114.0(8) . . ?
N5 Si51 C58 110.4(7) . . ?
N5 Si51 C59 111.8(7) . . ?
C57 Si51 C58 107.5(8) . . ?
C57 Si51 C59 107.4(9) . . ?
C59 Si51 C58 105.4(8) . . ?
N6 Si61 C67 113.1(9) . . ?
N6 Si61 C68 110.3(15) . . ?
N6 Si61 C69 106.4(9) . . ?
N6 Si61 C67A 104.3(15) . . ?
N6 Si61 C68A 105(4) . . ?
C67 Si61 C68 115.5(18) . . ?
C67 Si61 C69 110.5(12) . . ?
C68 Si61 C69 99.9(13) . . ?
C68A Si61 C67A 87(4) . . ?
C69A Si61 N6 125(2) . . ?
C69A Si61 C67A 101(3) . . ?
C69A Si61 C68A 125(4) . . ?
Cu7 O11 Cu6 96.4(4) . 2_667 ?
Si1 O11 Cu6 136.2(6) . 2_667 ?
Si1 O11 Cu7 123.0(6) . . ?
Cu8 O12 Cu1 95.1(4) . . ?
Si1 O12 Cu1 133.8(5) . . ?
Si1 O12 Cu8 127.4(5) . . ?
Cu7 O21 Cu5 91.8(4) . 2_667 ?
Si2 O21 Cu5 133.1(6) . 2_667 ?
Si2 O21 Cu7 128.6(6) . . ?
Cu2 O22 Cu8 92.2(4) . . ?
Si2 O22 Cu2 135.7(6) . . ?
Si2 O22 Cu8 121.9(5) . . ?
Cu9 O31 Cu1 91.7(4) . . ?
Si3 O31 Cu1 128.1(6) . . ?
Si3 O31 Cu9 122.6(6) . . ?
Cu3 O32 Cu10 95.2(5) . . ?
Si3 O32 Cu3 136.9(7) . . ?
Si3 O32 Cu10 125.4(6) . . ?
Cu2 O41 Cu9 95.0(4) . . ?
Si4 O41 Cu2 133.2(6) . . ?
Si4 O41 Cu9 125.9(5) . . ?
Cu4 O42 Cu10 94.0(4) . . ?
Si4 O42 Cu4 136.7(6) . . ?
Si4 O42 Cu10 124.5(5) . . ?
Cu11 O51 Cu3 94.4(4) . . ?
Si5 O51 Cu3 127.7(6) . . ?
Si5 O51 Cu11 124.0(5) . . ?
Cu5 O52 Cu12 96.4(4) . . ?
Si5 O52 Cu5 130.3(6) . . ?
Si5 O52 Cu12 123.1(5) . . ?
Cu11 O61 Cu4 94.0(4) . . ?
Si6 O61 Cu4 124.4(6) . . ?
Si6 O61 Cu11 128.1(5) . . ?
Cu6 O62 Cu12 91.4(4) . . ?
Si6 O62 Cu6 129.1(6) . . ?
Si6 O62 Cu12 126.3(5) . . ?
Si1 N1 Si11 125.3(7) . . ?
C11 N1 Si1 118.3(7) . . ?
C11 N1 Si11 116.4(7) . . ?
Si2 N2 Si21 124.1(7) . . ?
C21 N2 Si2 116.9(8) . . ?
C21 N2 Si21 119.0(8) . . ?
Si3 N3 Si31 124.9(7) . . ?
C31 N3 Si3 114.6(9) . . ?
C31 N3 Si31 120.5(8) . . ?
Si4 N4 Si41 123.2(7) . . ?
C41 N4 Si4 120.6(7) . . ?
C41 N4 Si41 115.7(7) . . ?
Si51 N5 Si5 123.9(7) . . ?
C51 N5 Si5 119.1(8) . . ?
C51 N5 Si51 117.0(8) . . ?
Si61 N6 Si6 122.7(8) . . ?
C61 N6 Si6 118.9(9) . . ?
C61 N6 Si61 118.2(8) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 120.2(12) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N1 119.8(12) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C121 124.5(12) . . ?
C13 C12 C121 115.5(12) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C161 122.6(12) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C161 117.3(13) . . ?
Si11 C17 H17A 109.5 . . ?
Si11 C17 H17B 109.5 . . ?
Si11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si11 C18 H18A 109.5 . . ?
Si11 C18 H18B 109.5 . . ?
Si11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si11 C19 H19A 109.5 . . ?
Si11 C19 H19B 109.5 . . ?
Si11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 119.4(13) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 N2 120.5(13) . . ?
C21 C22 C221 123.5(14) . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C221 116.5(14) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C261 123.3(13) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 C261 116.5(13) . . ?
Si21 C27 H27A 109.5 . . ?
Si21 C27 H27B 109.5 . . ?
Si21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si21 C28 H28A 109.5 . . ?
Si21 C28 H28B 109.5 . . ?
Si21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si21 C29 H29A 109.5 . . ?
Si21 C29 H29B 109.5 . . ?
Si21 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 118.5(13) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 N3 121.4(13) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C321 125.9(13) . . ?
C33 C32 C321 114.0(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C361 121.6(14) . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C361 118.0(14) . . ?
Si31 C37 H37A 109.5 . . ?
Si31 C37 H37B 109.5 . . ?
Si31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si31 C38 H38A 109.5 . . ?
Si31 C38 H38B 109.5 . . ?
Si31 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si31 C39 H39A 109.5 . . ?
Si31 C39 H39B 109.5 . . ?
Si31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 116.4(11) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 N4 123.4(11) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C421 127.0(12) . . ?
C43 C42 C421 112.9(12) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C461 123.2(11) . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C461 116.8(11) . . ?
Si41 C47 H47A 109.5 . . ?
Si41 C47 H47B 109.5 . . ?
Si41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si41 C48 H48A 109.5 . . ?
Si41 C48 H48B 109.5 . . ?
Si41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si41 C49 H49A 109.5 . . ?
Si41 C49 H49B 109.5 . . ?
Si41 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N5 117.8(15) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 N5 122.2(15) . . ?
C51 C52 C521 123.4(15) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C521 116.6(15) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C561 124.8(15) . . ?
C55 C56 C51 120.0 . . ?
C55 C56 C561 115.2(15) . . ?
Si51 C57 H57A 109.5 . . ?
Si51 C57 H57B 109.5 . . ?
Si51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si51 C58 H58A 109.5 . . ?
Si51 C58 H58B 109.5 . . ?
Si51 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si51 C59 H59A 109.5 . . ?
Si51 C59 H59B 109.5 . . ?
Si51 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 121.4(13) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 N6 118.4(13) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 C621 122.7(15) . . ?
C63 C62 C621 117.3(15) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C661 124.1(14) . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C661 115.9(14) . . ?
Si61 C67 H67A 109.5 . . ?
Si61 C67 H67B 109.5 . . ?
Si61 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si61 C68 H68A 109.5 . . ?
Si61 C68 H68B 109.5 . . ?
Si61 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si61 C69 H69A 109.5 . . ?
Si61 C69 H69B 109.5 . . ?
Si61 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si61 C67A H67D 109.5 . . ?
Si61 C67A H67E 109.5 . . ?
Si61 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
Si61 C68A H68D 109.5 . . ?
Si61 C68A H68E 109.5 . . ?
Si61 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
Si61 C69A H69D 109.5 . . ?
Si61 C69A H69E 109.5 . . ?
Si61 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C12 C121 H121 107.1 . . ?
C122 C121 C12 112.0(13) . . ?
C122 C121 H121 107.1 . . ?
C122 C121 C123 112.3(14) . . ?
C123 C121 C12 111.1(13) . . ?
C123 C121 H121 107.1 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 H161 108.7 . . ?
C16 C161 C162 109.9(12) . . ?
C16 C161 C163 113.8(14) . . ?
C162 C161 H161 108.7 . . ?
C163 C161 H161 108.7 . . ?
C163 C161 C162 107.0(13) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C22 C221 H221 107.4 . . ?
C22 C221 C222 112.9(13) . . ?
C22 C221 C223 113.4(14) . . ?
C222 C221 H221 107.4 . . ?
C222 C221 C223 108.0(14) . . ?
C223 C221 H221 107.4 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C26 C261 H261 107.0 . . ?
C26 C261 C262 111.8(13) . . ?
C26 C261 C263 114.2(12) . . ?
C262 C261 H261 107.0 . . ?
C263 C261 H261 107.0 . . ?
C263 C261 C262 109.4(13) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C32 C321 H321 106.8 . . ?
C32 C321 C322 112.9(14) . . ?
C32 C321 C323 112.1(13) . . ?
C322 C321 H321 106.8 . . ?
C322 C321 C323 110.9(14) . . ?
C323 C321 H321 106.8 . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C36 C361 H361 105.6 . . ?
C36 C361 C362 109.4(14) . . ?
C36 C361 C363 115.7(18) . . ?
C362 C361 H361 105.6 . . ?
C363 C361 H361 105.6 . . ?
C363 C361 C362 114.0(16) . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36B 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36E 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C42 C421 H421 105.6 . . ?
C42 C421 C422 112.2(13) . . ?
C42 C421 C423 114.6(13) . . ?
C422 C421 H421 105.6 . . ?
C423 C421 H421 105.6 . . ?
C423 C421 C422 112.3(14) . . ?
C421 C422 H42A 109.5 . . ?
C421 C422 H42B 109.5 . . ?
C421 C422 H42C 109.5 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C421 C423 H42D 109.5 . . ?
C421 C423 H42E 109.5 . . ?
C421 C423 H42F 109.5 . . ?
H42D C423 H42E 109.5 . . ?
H42D C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C46 C461 H461 106.6 . . ?
C46 C461 C462 112.3(12) . . ?
C46 C461 C463 113.7(12) . . ?
C462 C461 H461 106.6 . . ?
C463 C461 H461 106.6 . . ?
C463 C461 C462 110.6(12) . . ?
C461 C462 H46A 109.5 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46A C462 H46B 109.5 . . ?
H46A C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C463 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46D C463 H46E 109.5 . . ?
H46D C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C52 C521 H521 107.3 . . ?
C52 C521 C522 110.2(16) . . ?
C52 C521 C523 114.1(14) . . ?
C522 C521 H521 107.3 . . ?
C523 C521 H521 107.3 . . ?
C523 C521 C522 110.4(15) . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52E 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C56 C561 H561 107.4 . . ?
C562 C561 C56 111.1(15) . . ?
C562 C561 H561 107.4 . . ?
C562 C561 C563 111.1(15) . . ?
C563 C561 C56 112.2(14) . . ?
C563 C561 H561 107.4 . . ?
C561 C562 H56A 109.5 . . ?
C561 C562 H56B 109.5 . . ?
C561 C562 H56C 109.5 . . ?
H56A C562 H56B 109.5 . . ?
H56A C562 H56C 109.5 . . ?
H56B C562 H56C 109.5 . . ?
C561 C563 H56D 109.5 . . ?
C561 C563 H56E 109.5 . . ?
C561 C563 H56F 109.5 . . ?
H56D C563 H56E 109.5 . . ?
H56D C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C62 C621 H621 109.0 . . ?
C62 C621 C622 113.1(14) . . ?
C62 C621 C623 110.1(14) . . ?
C622 C621 H621 109.0 . . ?
C622 C621 C623 106.5(14) . . ?
C623 C621 H621 109.0 . . ?
C621 C622 H62A 109.5 . . ?
C621 C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62A C622 H62B 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C623 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62D C623 H62E 109.5 . . ?
H62D C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C66 C661 H661 106.6 . . ?
C66 C661 C663 112.0(13) . . ?
C662 C661 C66 115.2(14) . . ?
C662 C661 H661 106.6 . . ?
C662 C661 C663 109.4(14) . . ?
C663 C661 H661 106.6 . . ?
C661 C662 H66A 109.5 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66A C662 H66B 109.5 . . ?
H66A C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C663 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66D C663 H66E 109.5 . . ?
H66D C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 122.4(18) . . ?
C76 C71 C77 117.6(18) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 125(2) . . ?
C86 C81 C87 115(2) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_czk-220718
_database_code_depnum_ccdc_archive 'CCDC 2192322'
loop_
_audit_author_name
_audit_author_address
'Zhao Yiling'
;Xiamen University
China
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2022.07.25 svn.r36e0af09 for OlexSys, GUI svn.r6444)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C192 H348 Cu24 N12 O24 Si24, 5.5[C6H8], 2.5[C6H8]'
_chemical_formula_sum            'C240 H412 Cu24 N12 O24 Si24'
_chemical_formula_weight         6048.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.0648(5)
_cell_length_b                   20.5162(6)
_cell_length_c                   23.1502(8)
_cell_angle_alpha                112.836(3)
_cell_angle_beta                 100.175(3)
_cell_angle_gamma                101.388(3)
_cell_volume                     7440.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19252
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.4860
_cell_measurement_theta_min      2.4000
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.572
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70498
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        64.920
_diffrn_reflns_theta_max         64.920
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17169
_reflns_number_total             24414
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         24414
_refine_ls_number_restraints     1131
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1228
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1676P)²+102.3526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3293
_refine_ls_wR_factor_ref         0.3559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C27(H27), C30(H30), C43(H43), C46(H46), C59(H59),
 C62(H62), C75(H75), C78(H78), C91(H91), C94(H94)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C23(H23), C24(H24), C25(H25), C39(H39), C40(H40),
 C41(H41), C55(H55), C56(H56), C57(H57), C71(H71), C72(H72), C73(H73), C87(H87),
  C88(H88), C89(H89)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C77(H77A,
 H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.42618(10) -0.32020(10) 0.39099(9) 0.0529(4) Uani 1 1 d . . . . .
Cu2 Cu -0.45371(9) -0.23624(10) 0.50495(9) 0.0490(4) Uani 1 1 d . . . . .
Cu3 Cu -0.35679(10) -0.19879(10) 0.61843(9) 0.0505(4) Uani 1 1 d . . . . .
Cu4 Cu -0.21160(9) -0.21112(9) 0.64688(9) 0.0478(4) Uani 1 1 d . . . . .
Cu5 Cu -0.23258(10) -0.19872(10) 0.76137(9) 0.0527(4) Uani 1 1 d . . . . .
Cu6 Cu -0.38098(11) -0.18892(10) 0.73144(9) 0.0541(5) Uani 1 1 d . . . . .
Cu7 Cu -0.22287(10) -0.29794(9) 0.80472(9) 0.0507(4) Uani 1 1 d . . . . .
Cu8 Cu -0.19194(9) -0.42249(9) 0.73632(9) 0.0459(4) Uani 1 1 d . . . . .
Cu9 Cu -0.32833(10) -0.49454(9) 0.74174(9) 0.0514(4) Uani 1 1 d . . . . .
Cu10 Cu -0.36180(10) -0.37068(10) 0.80857(9) 0.0517(4) Uani 1 1 d . . . . .
Cu11 Cu -0.42081(10) -0.62625(10) 0.65885(9) 0.0535(5) Uani 1 1 d . . . . .
Cu12 Cu -0.39343(10) -0.70569(10) 0.54346(9) 0.0492(4) Uani 1 1 d . . . . .
Si1 Si -0.27721(17) -0.21054(17) 0.50942(17) 0.0455(7) Uani 1 1 d . . . . .
Si2 Si -0.53319(18) -0.22135(19) 0.61339(17) 0.0471(7) Uani 1 1 d . . . . .
Si3 Si -0.11626(18) -0.28900(17) 0.71295(17) 0.0456(7) Uani 1 1 d . . . . .
Si4 Si -0.32671(19) -0.20220(18) 0.86008(17) 0.0493(8) Uani 1 1 d . . . . .
Si5 Si -0.24459(18) -0.59908(17) 0.66269(17) 0.0446(7) Uani 1 1 d . . . . .
Si6 Si -0.5041(2) -0.5231(2) 0.73836(19) 0.0558(8) Uani 1 1 d . . . . .
Si7 Si -0.29668(19) -0.08324(18) 0.47547(18) 0.0491(8) Uani 1 1 d . . . . .
Si8 Si -0.62454(19) -0.1129(2) 0.60653(18) 0.0512(8) Uani 1 1 d . . . . .
Si9 Si 0.02691(19) -0.1878(2) 0.82910(19) 0.0559(8) Uani 1 1 d . . . . .
Si10 Si -0.2091(2) -0.1534(2) 0.9930(2) 0.0607(9) Uani 1 1 d . . . . .
Si11 Si -0.2514(2) -0.7166(2) 0.7140(2) 0.0613(9) Uani 1 1 d . . . . .
Si12 Si -0.5861(2) -0.6175(2) 0.7962(2) 0.0656(10) Uani 1 1 d . . . . .
O1 O -0.3700(4) -0.2406(5) 0.4691(4) 0.0516(19) Uani 1 1 d . . . . .
O2 O -0.5387(4) -0.2338(5) 0.5391(4) 0.0502(18) Uani 1 1 d . . . . .
O3 O -0.2709(4) -0.1918(4) 0.5854(4) 0.0497(18) Uani 1 1 d . . . . .
O4 O -0.4445(5) -0.2089(5) 0.6507(4) 0.057(2) Uani 1 1 d . . . . .
O5 O -0.1602(5) -0.2258(4) 0.7147(4) 0.0514(19) Uani 1 1 d . . . . .
O6 O -0.3066(5) -0.1731(5) 0.8077(4) 0.0562(19) Uani 1 1 d . . . . .
O7 O -0.1507(4) -0.3238(4) 0.7584(4) 0.0441(17) Uani 1 1 d . . . . .
O8 O -0.2972(4) -0.2740(4) 0.8499(4) 0.0499(19) Uani 1 1 d . . . . .
O9 O -0.2422(5) -0.5191(4) 0.7173(4) 0.0500(18) Uani 1 1 d . . . . .
O10 O -0.4160(6) -0.4689(5) 0.7642(5) 0.068(3) Uani 1 1 d . . . . .
O11 O -0.3363(5) -0.6497(4) 0.6300(4) 0.0527(19) Uani 1 1 d . . . . .
O12 O -0.5079(5) -0.6042(5) 0.6860(5) 0.063(2) Uani 1 1 d . . . . .
N1 N -0.2391(5) -0.1309(5) 0.5010(5) 0.046(2) Uani 1 1 d . . . . .
N2 N -0.5598(5) -0.1424(5) 0.6510(5) 0.0449(19) Uani 1 1 d . . . . .
N3 N -0.0171(5) -0.2513(5) 0.7458(5) 0.0433(18) Uani 1 1 d . . . . .
N4 N -0.2746(6) -0.1358(6) 0.9391(5) 0.057(2) Uani 1 1 d . . . . .
N5 N -0.1989(6) -0.6454(5) 0.7002(5) 0.049(2) Uani 1 1 d . . . . .
N6 N -0.5337(6) -0.5319(6) 0.8038(5) 0.057(2) Uani 1 1 d . . . . .
C1 C -0.2300(8) -0.2838(7) 0.4767(7) 0.057(3) Uani 1 1 d . . . . .
H1A H -0.245146 -0.321600 0.491881 0.086 Uiso 1 1 calc R U . . .
H1B H -0.172725 -0.262254 0.492003 0.086 Uiso 1 1 calc R U . . .
H1C H -0.247140 -0.306502 0.428878 0.086 Uiso 1 1 calc R U . . .
C2 C -0.3599(7) -0.0528(7) 0.5316(7) 0.052(3) Uani 1 1 d . . . . .
H2A H -0.327376 -0.010653 0.572620 0.078 Uiso 1 1 calc R U . . .
H2B H -0.383806 -0.093756 0.540561 0.078 Uiso 1 1 calc R U . . .
H2C H -0.401418 -0.038141 0.510657 0.078 Uiso 1 1 calc R U . . .
C3 C -0.3619(8) -0.1397(8) 0.3897(7) 0.061(3) Uani 1 1 d . . . . .
H3A H -0.331124 -0.139639 0.358915 0.091 Uiso 1 1 calc R U . . .
H3B H -0.404717 -0.118369 0.382658 0.091 Uiso 1 1 calc R U . . .
H3C H -0.384079 -0.190636 0.382894 0.091 Uiso 1 1 calc R U . . .
C4 C -0.2319(9) 0.0015(8) 0.4775(8) 0.069(4) Uani 1 1 d . . . . .
H4A H -0.203303 -0.013174 0.444597 0.103 Uiso 1 1 calc R U . . .
H4B H -0.194198 0.030636 0.520889 0.103 Uiso 1 1 calc R U . . .
H4C H -0.264199 0.031255 0.468186 0.103 Uiso 1 1 calc R U . . .
C5 C -0.1531(7) -0.1006(7) 0.5209(7) 0.052(2) Uani 1 1 d . . . . .
C6 C -0.1120(7) -0.0477(6) 0.5843(7) 0.050(2) Uani 1 1 d . . . . .
C7 C -0.0312(7) -0.0200(7) 0.5989(7) 0.056(3) Uani 1 1 d . . . . .
H7 H -0.002822 0.016471 0.641833 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0088(8) -0.0427(8) 0.5544(8) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.064182 -0.022192 0.565977 0.077 Uiso 1 1 calc R U . . .
C9 C -0.0322(7) -0.0969(7) 0.4908(8) 0.063(3) Uani 1 1 d . . . . .
H9 H -0.003988 -0.113874 0.459736 0.076 Uiso 1 1 calc R U . . .
C10 C -0.1132(7) -0.1260(7) 0.4726(7) 0.055(2) Uani 1 1 d . . . . .
C11 C -0.1518(7) -0.0204(7) 0.6385(7) 0.058(3) Uani 1 1 d . . . . .
H11 H -0.208599 -0.049717 0.620754 0.069 Uiso 1 1 calc R U . . .
C12 C -0.1168(8) -0.0322(8) 0.6970(7) 0.061(3) Uani 1 1 d . . . . .
H12A H -0.112809 -0.082746 0.682058 0.092 Uiso 1 1 calc R U . . .
H12B H -0.150636 -0.024540 0.726264 0.092 Uiso 1 1 calc R U . . .
H12C H -0.064256 0.003110 0.720373 0.092 Uiso 1 1 calc R U . . .
C13 C -0.1471(9) 0.0606(7) 0.6581(8) 0.071(4) Uani 1 1 d . . . . .
H13A H -0.167934 0.066828 0.619147 0.106 Uiso 1 1 calc R U . . .
H13B H -0.092088 0.090990 0.678778 0.106 Uiso 1 1 calc R U . . .
H13C H -0.178118 0.075948 0.688908 0.106 Uiso 1 1 calc R U . . .
C14 C -0.1563(8) -0.1812(8) 0.4026(8) 0.063(3) Uani 1 1 d . . . . .
H14 H -0.211646 -0.203894 0.400543 0.075 Uiso 1 1 calc R U . . .
C15 C -0.1178(8) -0.2430(9) 0.3777(10) 0.093(6) Uani 1 1 d . . . . .
H15A H -0.110909 -0.264427 0.408772 0.140 Uiso 1 1 calc R U . . .
H15B H -0.066459 -0.222711 0.373261 0.140 Uiso 1 1 calc R U . . .
H15C H -0.151569 -0.281559 0.335114 0.140 Uiso 1 1 calc R U . . .
C16 C -0.1583(9) -0.1433(10) 0.3572(9) 0.080(4) Uani 1 1 d . . . . .
H16A H -0.189168 -0.108268 0.368735 0.120 Uiso 1 1 calc R U . . .
H16B H -0.182475 -0.180642 0.311905 0.120 Uiso 1 1 calc R U . . .
H16C H -0.104518 -0.116682 0.361945 0.120 Uiso 1 1 calc R U . . .
C17 C -0.5951(9) -0.3048(8) 0.6115(8) 0.071(4) Uani 1 1 d . . . . .
H17A H -0.579574 -0.347807 0.585759 0.107 Uiso 1 1 calc R U . . .
H17B H -0.650297 -0.311570 0.591535 0.107 Uiso 1 1 calc R U . . .
H17C H -0.588474 -0.299659 0.656119 0.107 Uiso 1 1 calc R U . . .
C18 C -0.5813(7) -0.0819(8) 0.5505(7) 0.060(3) Uani 1 1 d . . . . .
H18A H -0.554661 -0.116873 0.527609 0.090 Uiso 1 1 calc R U . . .
H18B H -0.543302 -0.032621 0.576023 0.090 Uiso 1 1 calc R U . . .
H18C H -0.623303 -0.079844 0.518661 0.090 Uiso 1 1 calc R U . . .
C19 C -0.7152(7) -0.1907(7) 0.5541(7) 0.054(3) Uani 1 1 d . . . . .
H19A H -0.701063 -0.236665 0.535201 0.081 Uiso 1 1 calc R U . . .
H19B H -0.741341 -0.180662 0.518917 0.081 Uiso 1 1 calc R U . . .
H19C H -0.750801 -0.195653 0.580488 0.081 Uiso 1 1 calc R U . . .
C20 C -0.6510(9) -0.0346(8) 0.6674(7) 0.067(4) Uani 1 1 d . . . . .
H20A H -0.691153 -0.054888 0.684378 0.100 Uiso 1 1 calc R U . . .
H20B H -0.671646 -0.006531 0.645894 0.100 Uiso 1 1 calc R U . . .
H20C H -0.604036 -0.001778 0.703596 0.100 Uiso 1 1 calc R U . . .
C21 C -0.5245(7) -0.0982(7) 0.7205(6) 0.053(2) Uani 1 1 d . . . . .
C22 C -0.5626(7) -0.1117(7) 0.7657(7) 0.054(2) Uani 1 1 d . . . . .
C23 C -0.5240(8) -0.0717(8) 0.8311(7) 0.057(3) Uani 1 1 d . . . . .
H23 H -0.547971 -0.081255 0.861504 0.069 Uiso 1 1 calc R U . . .
C24 C -0.4516(8) -0.0182(7) 0.8550(7) 0.058(3) Uani 1 1 d . . . . .
H24 H -0.426688 0.008492 0.900585 0.069 Uiso 1 1 calc R U . . .
C25 C -0.4174(7) -0.0050(7) 0.8112(7) 0.055(3) Uani 1 1 d . . . . .
H25 H -0.367559 0.031089 0.826979 0.066 Uiso 1 1 calc R U . . .
C26 C -0.4521(7) -0.0416(8) 0.7452(7) 0.056(3) Uani 1 1 d . . . . .
C27 C -0.6426(7) -0.1671(8) 0.7440(7) 0.057(3) Uani 1 1 d . . . . .
H27 H -0.660117 -0.192252 0.695235 0.069 Uiso 1 1 calc R U . . .
C28 C -0.6408(9) -0.2267(8) 0.7690(8) 0.071(4) Uani 1 1 d . . . . .
H28A H -0.598067 -0.247856 0.758426 0.107 Uiso 1 1 calc R U . . .
H28B H -0.691091 -0.265954 0.748032 0.107 Uiso 1 1 calc R U . . .
H28C H -0.632144 -0.204231 0.816452 0.107 Uiso 1 1 calc R U . . .
C29 C -0.7036(9) -0.1298(10) 0.7682(8) 0.077(4) Uani 1 1 d . . . . .
H29A H -0.706575 -0.092134 0.752438 0.116 Uiso 1 1 calc R U . . .
H29B H -0.688296 -0.106400 0.816005 0.116 Uiso 1 1 calc R U . . .
H29C H -0.755128 -0.166936 0.751508 0.116 Uiso 1 1 calc R U . . .
C30 C -0.4131(7) -0.0214(8) 0.6978(6) 0.059(3) Uani 1 1 d . . . . .
H30 H -0.439600 -0.060993 0.652369 0.071 Uiso 1 1 calc R U . . .
C31 C -0.4227(11) 0.0535(9) 0.7009(8) 0.080(4) Uani 1 1 d . . . . .
H31A H -0.478808 0.049536 0.688996 0.120 Uiso 1 1 calc R U . . .
H31B H -0.398115 0.065358 0.670343 0.120 Uiso 1 1 calc R U . . .
H31C H -0.397349 0.092650 0.745327 0.120 Uiso 1 1 calc R U . . .
C32 C -0.3249(8) -0.0152(9) 0.7138(8) 0.073(4) Uani 1 1 d . . . . .
H32A H -0.318154 -0.062658 0.710419 0.109 Uiso 1 1 calc R U . . .
H32B H -0.298319 0.023303 0.758359 0.109 Uiso 1 1 calc R U . . .
H32C H -0.302126 -0.002230 0.682939 0.109 Uiso 1 1 calc R U . . .
C33 C -0.1406(7) -0.3601(8) 0.6288(6) 0.056(3) Uani 1 1 d . . . . .
H33A H -0.197905 -0.379162 0.610377 0.084 Uiso 1 1 calc R U . . .
H33B H -0.119418 -0.400689 0.628420 0.084 Uiso 1 1 calc R U . . .
H33C H -0.117589 -0.338609 0.602615 0.084 Uiso 1 1 calc R U . . .
C34 C 0.0215(9) -0.2346(8) 0.8836(7) 0.066(3) Uani 1 1 d . . . . .
H34A H -0.030596 -0.270330 0.868810 0.099 Uiso 1 1 calc R U . . .
H34B H 0.030499 -0.197632 0.928414 0.099 Uiso 1 1 calc R U . . .
H34C H 0.061852 -0.260439 0.882102 0.099 Uiso 1 1 calc R U . . .
C35 C -0.0255(8) -0.1158(8) 0.8472(8) 0.068(4) Uani 1 1 d . . . . .
H35A H -0.021508 -0.092714 0.817471 0.101 Uiso 1 1 calc R U . . .
H35B H -0.001558 -0.078101 0.892394 0.101 Uiso 1 1 calc R U . . .
H35C H -0.080996 -0.138760 0.841230 0.101 Uiso 1 1 calc R U . . .
C36 C 0.1331(8) -0.1437(9) 0.8413(7) 0.068(4) Uani 1 1 d . . . . .
H36A H 0.137748 -0.123664 0.809498 0.102 Uiso 1 1 calc R U . . .
H36B H 0.161635 -0.180741 0.835198 0.102 Uiso 1 1 calc R U . . .
H36C H 0.155627 -0.103526 0.885613 0.102 Uiso 1 1 calc R U . . .
C37 C 0.0389(6) -0.2708(6) 0.7082(6) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.0585(7) -0.2332(7) 0.6704(7) 0.051(3) Uani 1 1 d . . . . .
C39 C 0.1103(7) -0.2548(8) 0.6340(8) 0.061(3) Uani 1 1 d . . . . .
H39 H 0.121022 -0.232643 0.605989 0.073 Uiso 1 1 calc R U . . .
C40 C 0.1470(8) -0.3073(8) 0.6366(8) 0.066(3) Uani 1 1 d . . . . .
H40 H 0.186386 -0.317221 0.614962 0.080 Uiso 1 1 calc R U . . .
C41 C 0.1232(8) -0.3457(8) 0.6732(8) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.144582 -0.384467 0.673099 0.078 Uiso 1 1 calc R U . . .
C42 C 0.0710(7) -0.3286(7) 0.7080(7) 0.051(3) Uani 1 1 d . . . . .
C43 C 0.0241(7) -0.1747(7) 0.6657(8) 0.058(3) Uani 1 1 d . . . . .
H43 H -0.010963 -0.166324 0.695150 0.069 Uiso 1 1 calc R U . . .
C44 C -0.0265(10) -0.1996(9) 0.5963(9) 0.082(4) Uani 1 1 d . . . . .
H44A H -0.061741 -0.249686 0.580300 0.123 Uiso 1 1 calc R U . . .
H44B H 0.007597 -0.199603 0.567754 0.123 Uiso 1 1 calc R U . . .
H44C H -0.057691 -0.165600 0.596450 0.123 Uiso 1 1 calc R U . . .
C45 C 0.0882(8) -0.1013(7) 0.6893(9) 0.069(4) Uani 1 1 d . . . . .
H45A H 0.119339 -0.086545 0.733968 0.103 Uiso 1 1 calc R U . . .
H45B H 0.063583 -0.063002 0.688640 0.103 Uiso 1 1 calc R U . . .
H45C H 0.122584 -0.107461 0.660471 0.103 Uiso 1 1 calc R U . . .
C46 C 0.0487(7) -0.3715(7) 0.7463(7) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.011898 -0.350324 0.770378 0.065 Uiso 1 1 calc R U . . .
C47 C 0.0057(10) -0.4554(7) 0.6985(8) 0.075(4) Uani 1 1 d . . . . .
H47A H -0.024110 -0.478457 0.720571 0.113 Uiso 1 1 calc R U . . .
H47B H 0.044739 -0.480869 0.685445 0.113 Uiso 1 1 calc R U . . .
H47C H -0.030388 -0.459050 0.659602 0.113 Uiso 1 1 calc R U . . .
C48 C 0.1218(8) -0.3652(10) 0.7963(9) 0.083(5) Uani 1 1 d . . . . .
H48A H 0.153128 -0.313151 0.821299 0.124 Uiso 1 1 calc R U . . .
H48B H 0.153676 -0.393882 0.773249 0.124 Uiso 1 1 calc R U . . .
H48C H 0.105159 -0.384464 0.826039 0.124 Uiso 1 1 calc R U . . .
C49 C -0.4344(7) -0.2277(8) 0.8455(7) 0.060(3) Uani 1 1 d . . . . .
H49A H -0.459953 -0.242565 0.799476 0.090 Uiso 1 1 calc R U . . .
H49B H -0.449173 -0.185116 0.873031 0.090 Uiso 1 1 calc R U . . .
H49C H -0.451259 -0.268938 0.856302 0.090 Uiso 1 1 calc R U . . .
C50 C -0.1252(8) -0.1769(9) 0.9638(8) 0.070(4) Uani 1 1 d . . . . .
H50A H -0.143290 -0.226602 0.927461 0.106 Uiso 1 1 calc R U . . .
H50B H -0.085517 -0.175489 0.999409 0.106 Uiso 1 1 calc R U . . .
H50C H -0.102171 -0.140990 0.948898 0.106 Uiso 1 1 calc R U . . .
C51 C -0.2581(8) -0.2282(8) 1.0100(7) 0.066(3) Uani 1 1 d . . . . .
H51A H -0.282468 -0.273297 0.968990 0.099 Uiso 1 1 calc R U . . .
H51B H -0.298718 -0.214128 1.031074 0.099 Uiso 1 1 calc R U . . .
H51C H -0.219366 -0.237368 1.039064 0.099 Uiso 1 1 calc R U . . .
C52 C -0.1639(9) -0.0661(8) 1.0716(7) 0.065(3) Uani 1 1 d . . . . .
H52A H -0.205066 -0.043792 1.084741 0.098 Uiso 1 1 calc R U . . .
H52B H -0.124603 -0.031200 1.065143 0.098 Uiso 1 1 calc R U . . .
H52C H -0.138630 -0.077971 1.105815 0.098 Uiso 1 1 calc R U . . .
C53 C -0.2880(8) -0.0653(8) 0.9638(6) 0.057(3) Uani 1 1 d . . . . .
C54 C -0.3454(9) -0.0513(9) 0.9980(6) 0.069(3) Uani 1 1 d . . . . .
C55 C -0.3510(10) 0.0212(9) 1.0235(7) 0.076(4) Uani 1 1 d . . . . .
H55 H -0.387007 0.031837 1.048740 0.091 Uiso 1 1 calc R U . . .
C56 C -0.3100(10) 0.0750(10) 1.0148(8) 0.085(4) Uani 1 1 d . . . . .
H56 H -0.318547 0.122256 1.032244 0.102 Uiso 1 1 calc R U . . .
C57 C -0.2533(9) 0.0641(8) 0.9798(8) 0.075(4) Uani 1 1 d . . . . .
H57 H -0.223083 0.103082 0.973538 0.089 Uiso 1 1 calc R U . . .
C58 C -0.2435(9) -0.0085(8) 0.9541(6) 0.064(3) Uani 1 1 d . . . . .
C59 C -0.3940(10) -0.1094(10) 1.0104(8) 0.081(4) Uani 1 1 d . . . . .
H59 H -0.383509 -0.157453 0.986551 0.097 Uiso 1 1 calc R U . . .
C60 C -0.4832(10) -0.1190(10) 0.9870(8) 0.086(5) Uani 1 1 d . . . . .
H60A H -0.497706 -0.129700 0.940706 0.129 Uiso 1 1 calc R U . . .
H60B H -0.494545 -0.073277 1.012651 0.129 Uiso 1 1 calc R U . . .
H60C H -0.513570 -0.159948 0.992896 0.129 Uiso 1 1 calc R U . . .
C61 C -0.3746(11) -0.0896(14) 1.0838(8) 0.104(6) Uani 1 1 d . . . . .
H61A H -0.318643 -0.083545 1.100548 0.156 Uiso 1 1 calc R U . . .
H61B H -0.406422 -0.129451 1.090266 0.156 Uiso 1 1 calc R U . . .
H61C H -0.386284 -0.043393 1.107261 0.156 Uiso 1 1 calc R U . . .
C62 C -0.1792(9) -0.0199(9) 0.9163(8) 0.072(3) Uani 1 1 d . . . . .
H62 H -0.178467 -0.072451 0.900923 0.087 Uiso 1 1 calc R U . . .
C63 C -0.1992(10) -0.0051(8) 0.8592(7) 0.075(4) Uani 1 1 d . . . . .
H63A H -0.248927 -0.041244 0.828746 0.112 Uiso 1 1 calc R U . . .
H63B H -0.157364 -0.009117 0.837360 0.112 Uiso 1 1 calc R U . . .
H63C H -0.204717 0.044891 0.873266 0.112 Uiso 1 1 calc R U . . .
C64 C -0.0938(10) 0.0330(9) 0.9626(8) 0.081(4) Uani 1 1 d . . . . .
H64A H -0.054367 0.021937 0.939045 0.122 Uiso 1 1 calc R U . . .
H64B H -0.082015 0.024669 1.001710 0.122 Uiso 1 1 calc R U . . .
H64C H -0.092600 0.084746 0.975406 0.122 Uiso 1 1 calc R U . . .
C65 C -0.2020(7) -0.5847(7) 0.6000(7) 0.054(3) Uani 1 1 d . . . . .
H65A H -0.224844 -0.551373 0.586790 0.080 Uiso 1 1 calc R U . . .
H65B H -0.213765 -0.632348 0.561924 0.080 Uiso 1 1 calc R U . . .
H65C H -0.144888 -0.562800 0.618052 0.080 Uiso 1 1 calc R U . . .
C66 C -0.3119(9) -0.7965(8) 0.6364(8) 0.071(4) Uani 1 1 d . . . . .
H66A H -0.293192 -0.792983 0.600230 0.106 Uiso 1 1 calc R U . . .
H66B H -0.367013 -0.796387 0.629488 0.106 Uiso 1 1 calc R U . . .
H66C H -0.307687 -0.842482 0.638515 0.106 Uiso 1 1 calc R U . . .
C67 C -0.3175(9) -0.6838(9) 0.7675(8) 0.072(4) Uani 1 1 d . . . . .
H67A H -0.285063 -0.649957 0.812108 0.108 Uiso 1 1 calc R U . . .
H67B H -0.352767 -0.726493 0.767879 0.108 Uiso 1 1 calc R U . . .
H67C H -0.348682 -0.658052 0.750186 0.108 Uiso 1 1 calc R U . . .
C68 C -0.1787(9) -0.7482(8) 0.7573(8) 0.069(4) Uani 1 1 d . . . . .
H68A H -0.136555 -0.754030 0.735942 0.104 Uiso 1 1 calc R U . . .
H68B H -0.205346 -0.795736 0.755501 0.104 Uiso 1 1 calc R U . . .
H68C H -0.156260 -0.711399 0.802917 0.104 Uiso 1 1 calc R U . . .
C69 C -0.1144(8) -0.6216(7) 0.7245(7) 0.054(2) Uani 1 1 d . . . . .
C70 C -0.0742(7) -0.5690(6) 0.7882(7) 0.052(2) Uani 1 1 d . . . . .
C71 C 0.0064(8) -0.5497(7) 0.8099(7) 0.060(3) Uani 1 1 d . . . . .
H71 H 0.032605 -0.514096 0.853643 0.072 Uiso 1 1 calc R U . . .
C72 C 0.0517(9) -0.5821(8) 0.7683(7) 0.068(3) Uani 1 1 d . . . . .
H72 H 0.107400 -0.569070 0.783024 0.082 Uiso 1 1 calc R U . . .
C73 C 0.0101(8) -0.6335(7) 0.7053(7) 0.060(3) Uani 1 1 d . . . . .
H73 H 0.038494 -0.657038 0.676814 0.072 Uiso 1 1 calc R U . . .
C74 C -0.0710(7) -0.6526(6) 0.6816(7) 0.052(2) Uani 1 1 d . . . . .
C75 C -0.1162(9) -0.5293(7) 0.8351(7) 0.062(3) Uani 1 1 d . . . . .
H75 H -0.173428 -0.546662 0.811416 0.074 Uiso 1 1 calc R U . . .
C76 C -0.0878(9) -0.4457(8) 0.8588(8) 0.072(4) Uani 1 1 d . . . . .
H76A H -0.092771 -0.434426 0.821144 0.109 Uiso 1 1 calc R U . . .
H76B H -0.032604 -0.426727 0.884757 0.109 Uiso 1 1 calc R U . . .
H76C H -0.119854 -0.422334 0.885819 0.109 Uiso 1 1 calc R U . . .
C77 C -0.1073(12) -0.5474(11) 0.8958(9) 0.091(5) Uani 1 1 d . . . . .
H77A H -0.135631 -0.520774 0.924906 0.137 Uiso 1 1 calc R U . . .
H77B H -0.051490 -0.531877 0.919407 0.137 Uiso 1 1 calc R U . . .
H77C H -0.129290 -0.600707 0.880788 0.137 Uiso 1 1 calc R U . . .
C78 C -0.1081(8) -0.7106(7) 0.6115(7) 0.057(3) Uani 1 1 d . . . . .
H78 H -0.163673 -0.709583 0.599305 0.068 Uiso 1 1 calc R U . . .
C79 C -0.0690(8) -0.6936(9) 0.5634(8) 0.068(4) Uani 1 1 d . . . . .
H79A H -0.104003 -0.722800 0.518990 0.102 Uiso 1 1 calc R U . . .
H79B H -0.019328 -0.706305 0.566026 0.102 Uiso 1 1 calc R U . . .
H79C H -0.058428 -0.640819 0.574554 0.102 Uiso 1 1 calc R U . . .
C80 C -0.1119(8) -0.7891(7) 0.5993(8) 0.068(4) Uani 1 1 d . . . . .
H80A H -0.123196 -0.819911 0.552320 0.102 Uiso 1 1 calc R U . . .
H80B H -0.153673 -0.808313 0.615440 0.102 Uiso 1 1 calc R U . . .
H80C H -0.061374 -0.790156 0.622167 0.102 Uiso 1 1 calc R U . . .
C81 C -0.5696(10) -0.4856(11) 0.6950(9) 0.084(5) Uani 1 1 d . . . . .
H81A H -0.557148 -0.491110 0.654136 0.126 Uiso 1 1 calc R U . . .
H81B H -0.561142 -0.433090 0.722920 0.126 Uiso 1 1 calc R U . . .
H81C H -0.624775 -0.512990 0.685306 0.126 Uiso 1 1 calc R U . . .
C82 C -0.6790(8) -0.6551(9) 0.7296(9) 0.079(4) Uani 1 1 d . . . . .
H82A H -0.706484 -0.617262 0.736044 0.118 Uiso 1 1 calc R U . . .
H82B H -0.712449 -0.698611 0.730081 0.118 Uiso 1 1 calc R U . . .
H82C H -0.666999 -0.669211 0.687508 0.118 Uiso 1 1 calc R U . . .
C83 C -0.5314(10) -0.6886(9) 0.7791(8) 0.077(4) Uani 1 1 d . . . . .
H83A H -0.517002 -0.696929 0.738425 0.115 Uiso 1 1 calc R U . . .
H83B H -0.564939 -0.735013 0.774639 0.115 Uiso 1 1 calc R U . . .
H83C H -0.483612 -0.670884 0.815140 0.115 Uiso 1 1 calc R U . . .
C84 C -0.6080(11) -0.6015(10) 0.8769(9) 0.083(4) Uani 1 1 d . . . . .
H84A H -0.615166 -0.552282 0.896855 0.124 Uiso 1 1 calc R U . . .
H84B H -0.564047 -0.604779 0.906129 0.124 Uiso 1 1 calc R U . . .
H84C H -0.656161 -0.639142 0.869356 0.124 Uiso 1 1 calc R U . . .
C85 C -0.5061(8) -0.4680(8) 0.8658(7) 0.059(3) Uani 1 1 d . . . . .
C86 C -0.5556(9) -0.4221(9) 0.8815(8) 0.068(3) Uani 1 1 d . . . . .
C87 C -0.5312(10) -0.3601(9) 0.9431(9) 0.077(4) Uani 1 1 d . . . . .
H87 H -0.562985 -0.327794 0.953775 0.092 Uiso 1 1 calc R U . . .
C88 C -0.4622(10) -0.3461(9) 0.9872(9) 0.080(4) Uani 1 1 d . . . . .
H88 H -0.448774 -0.306758 1.029810 0.096 Uiso 1 1 calc R U . . .
C89 C -0.4094(9) -0.3903(9) 0.9703(7) 0.070(3) Uani 1 1 d . . . . .
H89 H -0.358586 -0.377629 0.998730 0.084 Uiso 1 1 calc R U . . .
C90 C -0.4367(9) -0.4526(8) 0.9101(7) 0.064(3) Uani 1 1 d . . . . .
C91 C -0.6350(9) -0.4338(9) 0.8368(9) 0.078(4) Uani 1 1 d . . . . .
H91 H -0.642407 -0.476803 0.794186 0.094 Uiso 1 1 calc R U . . .
C92 C -0.6407(10) -0.3685(10) 0.8223(10) 0.087(5) Uani 1 1 d . . . . .
H92A H -0.594332 -0.352027 0.809380 0.130 Uiso 1 1 calc R U . . .
H92B H -0.643202 -0.327917 0.861418 0.130 Uiso 1 1 calc R U . . .
H92C H -0.688257 -0.383524 0.786682 0.130 Uiso 1 1 calc R U . . .
C93 C -0.7059(10) -0.4543(11) 0.8636(10) 0.091(5) Uani 1 1 d . . . . .
H93A H -0.755476 -0.469697 0.829897 0.136 Uiso 1 1 calc R U . . .
H93B H -0.704527 -0.411078 0.902402 0.136 Uiso 1 1 calc R U . . .
H93C H -0.701848 -0.494931 0.875081 0.136 Uiso 1 1 calc R U . . .
C94 C -0.3791(9) -0.5014(8) 0.8961(7) 0.064(3) Uani 1 1 d . . . . .
H94 H -0.399019 -0.538206 0.849072 0.077 Uiso 1 1 calc R U . . .
C95 C -0.3804(11) -0.5436(9) 0.9370(8) 0.082(4) Uani 1 1 d . . . . .
H95A H -0.342434 -0.571937 0.929997 0.122 Uiso 1 1 calc R U . . .
H95B H -0.433265 -0.577429 0.924258 0.122 Uiso 1 1 calc R U . . .
H95C H -0.366448 -0.508668 0.983221 0.122 Uiso 1 1 calc R U . . .
C96 C -0.2975(9) -0.4580(10) 0.9076(7) 0.076(4) Uani 1 1 d . . . . .
H96A H -0.267834 -0.491715 0.887906 0.113 Uiso 1 1 calc R U . . .
H96B H -0.272307 -0.430120 0.954675 0.113 Uiso 1 1 calc R U . . .
H96C H -0.298358 -0.423626 0.887834 0.113 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu11 2.621(2) 2_446 y
Cu1 O1 1.836(9) . y
Cu1 O12 1.837(10) 2_446 y
Cu2 Cu3 2.614(2) . y
Cu2 O1 1.851(8) . y
Cu2 O2 1.847(7) . y
Cu3 O3 1.851(8) . y
Cu3 O4 1.876(8) . y
Cu4 Cu5 2.665(3) . y
Cu4 O3 1.843(8) . y
Cu4 O5 1.839(8) . y
Cu5 Cu7 2.616(2) . y
Cu5 O5 1.871(8) . y
Cu5 O6 1.887(9) . y
Cu6 O4 1.856(8) . y
Cu6 O6 1.890(8) . y
Cu7 O7 1.859(7) . y
Cu7 O8 1.869(8) . y
Cu8 O7 1.840(7) . y
Cu8 O9 1.849(8) . y
Cu9 Cu11 2.614(3) . y
Cu9 O9 1.843(8) . y
Cu9 O10 1.861(9) . y
Cu10 O8 1.853(8) . y
Cu10 O10 1.826(9) . y
Cu11 O11 1.846(8) . y
Cu11 O12 1.866(9) . y
Cu12 O2 1.851(8) 2_446 y
Cu12 O11 1.848(9) . y
Si1 O1 1.628(8) . ?
Si1 O3 1.626(9) . ?
Si1 N1 1.740(9) . ?
Si1 C1 1.847(13) . ?
Si2 O2 1.619(9) . ?
Si2 O4 1.598(8) . ?
Si2 N2 1.724(10) . ?
Si2 C17 1.830(15) . ?
Si3 O5 1.640(8) . ?
Si3 O7 1.626(8) . ?
Si3 N3 1.703(10) . ?
Si3 C33 1.832(14) . ?
Si4 O6 1.610(10) . ?
Si4 O8 1.610(8) . ?
Si4 N4 1.743(11) . ?
Si4 C49 1.844(12) . ?
Si5 O9 1.623(8) . ?
Si5 O11 1.633(9) . ?
Si5 N5 1.744(10) . ?
Si5 C65 1.850(13) . ?
Si6 O10 1.605(10) . ?
Si6 O12 1.614(10) . ?
Si6 N6 1.752(11) . ?
Si6 C81 1.882(17) . ?
Si7 N1 1.739(9) . ?
Si7 C2 1.886(13) . ?
Si7 C3 1.876(15) . ?
Si7 C4 1.872(13) . ?
Si8 N2 1.770(9) . ?
Si8 C18 1.870(13) . ?
Si8 C19 1.861(14) . ?
Si8 C20 1.893(13) . ?
Si9 N3 1.775(11) . ?
Si9 C34 1.862(15) . ?
Si9 C35 1.861(13) . ?
Si9 C36 1.872(14) . ?
Si10 N4 1.758(11) . ?
Si10 C50 1.840(14) . ?
Si10 C51 1.830(15) . ?
Si10 C52 1.885(15) . ?
Si11 N5 1.749(10) . ?
Si11 C66 1.848(16) . ?
Si11 C67 1.899(16) . ?
Si11 C68 1.878(15) . ?
Si12 N6 1.749(11) . ?
Si12 C82 1.855(17) . ?
Si12 C83 1.875(17) . ?
Si12 C84 1.894(17) . ?
N1 C5 1.468(15) . ?
N2 C21 1.448(16) . ?
N3 C37 1.463(14) . ?
N4 C53 1.422(16) . ?
N5 C69 1.440(16) . ?
N6 C85 1.435(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.394(19) . ?
C5 C10 1.421(18) . ?
C6 C7 1.385(17) . ?
C6 C11 1.529(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(17) . ?
C10 C14 1.52(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.517(19) . ?
C11 C13 1.522(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.532(18) . ?
C14 C16 1.53(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.430(18) . ?
C21 C26 1.417(19) . ?
C22 C23 1.375(19) . ?
C22 C27 1.511(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.361(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(19) . ?
C26 C30 1.543(18) . ?
C27 H27 1.0000 . ?
C27 C28 1.546(18) . ?
C27 C29 1.527(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.56(2) . ?
C30 C32 1.538(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.419(16) . ?
C37 C42 1.418(15) . ?
C38 C39 1.392(17) . ?
C38 C43 1.486(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.43(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(18) . ?
C42 C46 1.519(18) . ?
C43 H43 1.0000 . ?
C43 C44 1.53(2) . ?
C43 C45 1.535(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.575(19) . ?
C46 C48 1.541(18) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.42(2) . ?
C53 C58 1.40(2) . ?
C54 C55 1.40(2) . ?
C54 C59 1.49(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.31(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.41(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.434(19) . ?
C58 C62 1.57(2) . ?
C59 H59 1.0000 . ?
C59 C60 1.55(2) . ?
C59 C61 1.54(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C63 1.47(2) . ?
C62 C64 1.60(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.395(18) . ?
C69 C74 1.408(18) . ?
C70 C71 1.375(18) . ?
C70 C75 1.506(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.43(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.38(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(18) . ?
C74 C78 1.518(19) . ?
C75 H75 1.0000 . ?
C75 C76 1.52(2) . ?
C75 C77 1.58(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78 1.0000 . ?
C78 C79 1.530(18) . ?
C78 C80 1.508(18) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.414(19) . ?
C85 C90 1.36(2) . ?
C86 C87 1.41(2) . ?
C86 C91 1.53(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.36(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.44(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.39(2) . ?
C90 C94 1.570(19) . ?
C91 H91 1.0000 . ?
C91 C92 1.52(2) . ?
C91 C93 1.57(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.51(2) . ?
C94 C96 1.48(2) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu11 128.3(3) . 2_446 y
O1 Cu1 O12 173.5(4) . 2_446 y
O12 Cu1 Cu11 45.4(3) 2_446 2_446 y
O1 Cu2 Cu3 88.9(3) . . y
O2 Cu2 Cu3 92.1(3) . . y
O2 Cu2 O1 178.7(4) . . y
O3 Cu3 Cu2 91.6(3) . . y
O3 Cu3 O4 178.4(4) . . y
O4 Cu3 Cu2 88.0(3) . . y
O3 Cu4 Cu5 128.2(3) . . y
O5 Cu4 Cu5 44.6(3) . . y
O5 Cu4 O3 172.8(4) . . y
O5 Cu5 Cu7 90.1(2) . . y
O5 Cu5 O6 179.0(4) . . y
O6 Cu5 Cu7 89.3(3) . . y
O4 Cu6 Cu3 44.7(3) . . y
O4 Cu6 O6 172.4(4) . . y
O6 Cu6 Cu3 128.2(3) . . y
O7 Cu7 Cu5 89.2(2) . . y
O7 Cu7 O8 178.7(4) . . y
O8 Cu7 Cu5 91.1(3) . . y
O7 Cu8 Cu7 44.3(2) . . y
O7 Cu8 O9 174.0(3) . . y
O9 Cu8 Cu7 129.8(3) . . y
O9 Cu9 Cu11 91.1(3) . . y
O9 Cu9 O10 178.1(4) . . y
O10 Cu9 Cu11 88.7(3) . . y
O8 Cu10 Cu9 129.1(2) . . y
O10 Cu10 Cu9 44.2(3) . . y
O10 Cu10 O8 173.3(4) . . y
O11 Cu11 Cu9 89.4(3) . . y
O11 Cu11 O12 178.6(4) . . y
O12 Cu11 Cu9 91.8(3) . . y
O2 Cu12 Cu2 44.8(2) 2_446 2_446 y
O11 Cu12 Cu2 128.1(3) . 2_446 y
O11 Cu12 O2 172.3(4) . 2_446 y
O1 Si1 N1 105.5(4) . . ?
O1 Si1 C1 109.3(6) . . ?
O3 Si1 O1 108.2(4) . . ?
O3 Si1 N1 111.1(5) . . ?
O3 Si1 C1 108.6(5) . . ?
N1 Si1 C1 114.0(5) . . ?
O2 Si2 N2 107.1(4) . . ?
O2 Si2 C17 108.8(6) . . ?
O4 Si2 O2 109.5(4) . . ?
O4 Si2 N2 108.9(5) . . ?
O4 Si2 C17 108.1(6) . . ?
N2 Si2 C17 114.4(6) . . ?
O5 Si3 N3 111.6(4) . . ?
O5 Si3 C33 109.6(6) . . ?
O7 Si3 O5 105.3(4) . . ?
O7 Si3 N3 108.4(5) . . ?
O7 Si3 C33 110.7(5) . . ?
N3 Si3 C33 111.1(5) . . ?
O6 Si4 O8 109.5(5) . . ?
O6 Si4 N4 110.2(5) . . ?
O6 Si4 C49 107.8(6) . . ?
O8 Si4 N4 105.9(5) . . ?
O8 Si4 C49 109.5(5) . . ?
N4 Si4 C49 113.9(6) . . ?
O9 Si5 O11 108.0(4) . . ?
O9 Si5 N5 109.9(5) . . ?
O9 Si5 C65 108.5(5) . . ?
O11 Si5 N5 105.2(5) . . ?
O11 Si5 C65 110.3(6) . . ?
N5 Si5 C65 114.8(5) . . ?
O10 Si6 O12 110.0(5) . . ?
O10 Si6 N6 109.8(6) . . ?
O10 Si6 C81 108.3(7) . . ?
O12 Si6 N6 108.2(5) . . ?
O12 Si6 C81 107.5(7) . . ?
N6 Si6 C81 113.0(6) . . ?
N1 Si7 C2 110.5(5) . . ?
N1 Si7 C3 112.7(6) . . ?
N1 Si7 C4 109.7(6) . . ?
C3 Si7 C2 108.7(6) . . ?
C4 Si7 C2 108.0(6) . . ?
C4 Si7 C3 107.1(7) . . ?
N2 Si8 C18 113.0(5) . . ?
N2 Si8 C19 109.9(5) . . ?
N2 Si8 C20 107.8(6) . . ?
C18 Si8 C20 110.0(7) . . ?
C19 Si8 C18 106.3(6) . . ?
C19 Si8 C20 109.7(6) . . ?
N3 Si9 C34 111.6(6) . . ?
N3 Si9 C35 106.5(6) . . ?
N3 Si9 C36 109.3(6) . . ?
C34 Si9 C36 108.0(7) . . ?
C35 Si9 C34 112.0(7) . . ?
C35 Si9 C36 109.4(7) . . ?
N4 Si10 C50 113.5(6) . . ?
N4 Si10 C51 112.1(6) . . ?
N4 Si10 C52 108.6(6) . . ?
C50 Si10 C52 104.9(7) . . ?
C51 Si10 C50 107.9(7) . . ?
C51 Si10 C52 109.6(7) . . ?
N5 Si11 C66 111.5(6) . . ?
N5 Si11 C67 111.6(6) . . ?
N5 Si11 C68 108.1(6) . . ?
C66 Si11 C67 109.1(7) . . ?
C66 Si11 C68 108.3(7) . . ?
C68 Si11 C67 108.2(7) . . ?
N6 Si12 C82 109.3(7) . . ?
N6 Si12 C83 114.5(6) . . ?
N6 Si12 C84 107.4(7) . . ?
C82 Si12 C83 108.3(8) . . ?
C82 Si12 C84 110.3(8) . . ?
C83 Si12 C84 107.0(8) . . ?
Cu1 O1 Cu2 95.5(4) . . ?
Si1 O1 Cu1 132.2(5) . . ?
Si1 O1 Cu2 126.1(5) . . ?
Cu2 O2 Cu12 90.3(4) . 2_446 ?
Si2 O2 Cu2 123.2(5) . . ?
Si2 O2 Cu12 137.6(5) . 2_446 ?
Cu4 O3 Cu3 92.8(4) . . ?
Si1 O3 Cu3 124.0(5) . . ?
Si1 O3 Cu4 134.4(5) . . ?
Cu6 O4 Cu3 91.2(4) . . ?
Si2 O4 Cu3 126.3(5) . . ?
Si2 O4 Cu6 142.2(5) . . ?
Cu4 O5 Cu5 91.8(3) . . ?
Si3 O5 Cu4 129.5(5) . . ?
Si3 O5 Cu5 126.7(5) . . ?
Cu5 O6 Cu6 91.9(4) . . ?
Si4 O6 Cu5 124.2(5) . . ?
Si4 O6 Cu6 124.4(5) . . ?
Cu8 O7 Cu7 92.1(3) . . ?
Si3 O7 Cu7 128.6(4) . . ?
Si3 O7 Cu8 126.6(5) . . ?
Cu10 O8 Cu7 92.6(3) . . ?
Si4 O8 Cu7 123.1(5) . . ?
Si4 O8 Cu10 124.9(5) . . ?
Cu9 O9 Cu8 92.3(3) . . ?
Si5 O9 Cu8 133.9(5) . . ?
Si5 O9 Cu9 124.9(5) . . ?
Cu10 O10 Cu9 92.6(4) . . ?
Si6 O10 Cu9 126.3(5) . . ?
Si6 O10 Cu10 140.5(5) . . ?
Cu11 O11 Cu12 95.2(4) . . ?
Si5 O11 Cu11 126.0(5) . . ?
Si5 O11 Cu12 130.6(5) . . ?
Cu1 O12 Cu11 90.1(4) 2_446 . ?
Si6 O12 Cu1 139.5(6) . 2_446 ?
Si6 O12 Cu11 122.8(5) . . ?
Si7 N1 Si1 123.8(5) . . ?
C5 N1 Si1 117.1(7) . . ?
C5 N1 Si7 119.0(7) . . ?
Si2 N2 Si8 121.9(6) . . ?
C21 N2 Si2 117.9(7) . . ?
C21 N2 Si8 120.2(7) . . ?
Si3 N3 Si9 122.8(5) . . ?
C37 N3 Si3 122.7(8) . . ?
C37 N3 Si9 114.5(7) . . ?
Si4 N4 Si10 122.8(6) . . ?
C53 N4 Si4 120.0(8) . . ?
C53 N4 Si10 117.1(8) . . ?
Si5 N5 Si11 122.8(6) . . ?
C69 N5 Si5 119.0(8) . . ?
C69 N5 Si11 118.1(8) . . ?
Si12 N6 Si6 121.4(6) . . ?
C85 N6 Si6 117.5(9) . . ?
C85 N6 Si12 120.8(9) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si7 C2 H2A 109.5 . . ?
Si7 C2 H2B 109.5 . . ?
Si7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si7 C3 H3A 109.5 . . ?
Si7 C3 H3B 109.5 . . ?
Si7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si7 C4 H4A 109.5 . . ?
Si7 C4 H4B 109.5 . . ?
Si7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 121.4(11) . . ?
C6 C5 C10 121.0(11) . . ?
C10 C5 N1 117.5(11) . . ?
C5 C6 C11 123.1(11) . . ?
C7 C6 C5 118.2(12) . . ?
C7 C6 C11 118.7(12) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(14) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(12) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(14) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 122.4(11) . . ?
C9 C10 C5 117.9(13) . . ?
C9 C10 C14 119.7(12) . . ?
C6 C11 H11 107.9 . . ?
C12 C11 C6 111.8(10) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 111.3(12) . . ?
C13 C11 C6 110.0(11) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.5 . . ?
C10 C14 C15 111.7(13) . . ?
C10 C14 C16 111.1(12) . . ?
C15 C14 H14 108.5 . . ?
C16 C14 H14 108.5 . . ?
C16 C14 C15 108.4(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si8 C19 H19A 109.5 . . ?
Si8 C19 H19B 109.5 . . ?
Si8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si8 C20 H20A 109.5 . . ?
Si8 C20 H20B 109.5 . . ?
Si8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 120.0(11) . . ?
C26 C21 N2 121.2(11) . . ?
C26 C21 C22 118.9(12) . . ?
C21 C22 C27 122.6(12) . . ?
C23 C22 C21 117.6(12) . . ?
C23 C22 C27 119.8(12) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.3(13) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 121.0 . . ?
C25 C24 C23 118.0(13) . . ?
C25 C24 H24 121.0 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.5(13) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C30 120.0(12) . . ?
C25 C26 C21 119.5(12) . . ?
C25 C26 C30 120.5(12) . . ?
C22 C27 H27 108.4 . . ?
C22 C27 C28 112.2(11) . . ?
C22 C27 C29 111.7(12) . . ?
C28 C27 H27 108.4 . . ?
C29 C27 H27 108.4 . . ?
C29 C27 C28 107.7(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 108.7 . . ?
C26 C30 C31 110.4(12) . . ?
C31 C30 H30 108.7 . . ?
C32 C30 C26 111.7(11) . . ?
C32 C30 H30 108.7 . . ?
C32 C30 C31 108.7(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si9 C34 H34A 109.5 . . ?
Si9 C34 H34B 109.5 . . ?
Si9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si9 C35 H35A 109.5 . . ?
Si9 C35 H35B 109.5 . . ?
Si9 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 119.4(9) . . ?
C42 C37 N3 119.9(10) . . ?
C42 C37 C38 120.6(11) . . ?
C37 C38 C43 123.4(11) . . ?
C39 C38 C37 117.6(11) . . ?
C39 C38 C43 118.9(11) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.0(13) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(12) . . ?
C41 C40 H40 121.4 . . ?
C40 C41 H41 118.9 . . ?
C42 C41 C40 122.1(12) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C46 121.6(11) . . ?
C41 C42 C37 119.1(12) . . ?
C41 C42 C46 119.3(11) . . ?
C38 C43 H43 107.7 . . ?
C38 C43 C44 111.0(12) . . ?
C38 C43 C45 111.3(10) . . ?
C44 C43 H43 107.7 . . ?
C44 C43 C45 111.3(12) . . ?
C45 C43 H43 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 108.5 . . ?
C42 C46 C47 110.3(11) . . ?
C42 C46 C48 111.2(11) . . ?
C47 C46 H46 108.5 . . ?
C48 C46 H46 108.5 . . ?
C48 C46 C47 109.7(11) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si10 C50 H50A 109.5 . . ?
Si10 C50 H50B 109.5 . . ?
Si10 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si10 C51 H51A 109.5 . . ?
Si10 C51 H51B 109.5 . . ?
Si10 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si10 C52 H52A 109.5 . . ?
Si10 C52 H52B 109.5 . . ?
Si10 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N4 121.5(14) . . ?
C58 C53 N4 119.1(12) . . ?
C58 C53 C54 119.4(12) . . ?
C53 C54 C59 121.8(13) . . ?
C55 C54 C53 117.1(16) . . ?
C55 C54 C59 121.1(14) . . ?
C54 C55 H55 117.8 . . ?
C56 C55 C54 124.4(16) . . ?
C56 C55 H55 117.8 . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.1(15) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 121.5 . . ?
C56 C57 C58 116.9(16) . . ?
C58 C57 H57 121.5 . . ?
C53 C58 C57 121.0(14) . . ?
C53 C58 C62 122.3(12) . . ?
C57 C58 C62 116.7(15) . . ?
C54 C59 H59 109.0 . . ?
C54 C59 C60 111.6(14) . . ?
C54 C59 C61 111.4(15) . . ?
C60 C59 H59 109.0 . . ?
C61 C59 H59 109.0 . . ?
C61 C59 C60 106.7(13) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62 108.7 . . ?
C58 C62 C64 111.1(13) . . ?
C63 C62 C58 109.7(13) . . ?
C63 C62 H62 108.7 . . ?
C63 C62 C64 110.0(14) . . ?
C64 C62 H62 108.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si5 C65 H65A 109.5 . . ?
Si5 C65 H65B 109.5 . . ?
Si5 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si11 C66 H66A 109.5 . . ?
Si11 C66 H66B 109.5 . . ?
Si11 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
Si11 C67 H67A 109.5 . . ?
Si11 C67 H67B 109.5 . . ?
Si11 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si11 C68 H68A 109.5 . . ?
Si11 C68 H68B 109.5 . . ?
Si11 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N5 122.6(11) . . ?
C70 C69 C74 119.1(12) . . ?
C74 C69 N5 118.3(11) . . ?
C69 C70 C75 122.0(12) . . ?
C71 C70 C69 120.6(12) . . ?
C71 C70 C75 117.3(12) . . ?
C70 C71 H71 119.3 . . ?
C70 C71 C72 121.4(13) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 121.8 . . ?
C73 C72 C71 116.4(13) . . ?
C73 C72 H72 121.8 . . ?
C72 C73 H73 118.3 . . ?
C72 C73 C74 123.4(13) . . ?
C74 C73 H73 118.3 . . ?
C69 C74 C78 123.8(11) . . ?
C73 C74 C69 118.9(12) . . ?
C73 C74 C78 117.1(11) . . ?
C70 C75 H75 107.8 . . ?
C70 C75 C76 111.9(12) . . ?
C70 C75 C77 112.1(11) . . ?
C76 C75 H75 107.8 . . ?
C76 C75 C77 109.4(13) . . ?
C77 C75 H75 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 H78 106.6 . . ?
C74 C78 C79 113.0(12) . . ?
C79 C78 H78 106.6 . . ?
C80 C78 C74 115.7(12) . . ?
C80 C78 H78 106.6 . . ?
C80 C78 C79 107.7(12) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si6 C81 H81A 109.5 . . ?
Si6 C81 H81B 109.5 . . ?
Si6 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si12 C82 H82A 109.5 . . ?
Si12 C82 H82B 109.5 . . ?
Si12 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si12 C83 H83A 109.5 . . ?
Si12 C83 H83B 109.5 . . ?
Si12 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si12 C84 H84A 109.5 . . ?
Si12 C84 H84B 109.5 . . ?
Si12 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N6 117.4(13) . . ?
C90 C85 N6 122.5(12) . . ?
C90 C85 C86 120.1(14) . . ?
C85 C86 C91 125.2(15) . . ?
C87 C86 C85 118.8(15) . . ?
C87 C86 C91 116.0(13) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(14) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 119.5 . . ?
C87 C88 C89 121.0(16) . . ?
C89 C88 H88 119.5 . . ?
C88 C89 H89 121.7 . . ?
C90 C89 C88 116.7(15) . . ?
C90 C89 H89 121.7 . . ?
C85 C90 C89 122.7(13) . . ?
C85 C90 C94 122.7(13) . . ?
C89 C90 C94 114.5(13) . . ?
C86 C91 H91 107.1 . . ?
C86 C91 C93 112.8(15) . . ?
C92 C91 C86 114.2(14) . . ?
C92 C91 H91 107.1 . . ?
C92 C91 C93 108.3(13) . . ?
C93 C91 H91 107.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 107.9 . . ?
C95 C94 C90 109.5(12) . . ?
C95 C94 H94 107.9 . . ?
C96 C94 C90 113.2(13) . . ?
C96 C94 H94 107.9 . . ?
C96 C94 C95 110.3(13) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu3 O3 Cu4 -153.9(3) . . . . ?
Cu2 Cu3 O3 Si1 -2.5(5) . . . . ?
Cu2 Cu3 O4 Cu6 176.5(3) . . . . ?
Cu2 Cu3 O4 Si2 -8.9(7) . . . . ?
Cu2 Cu12 O11 Cu11 -17.9(5) 2_446 . . . ?
Cu2 Cu12 O11 Si5 -166.7(4) 2_446 . . . ?
Cu3 Cu2 O1 Cu1 143.5(3) . . . . ?
Cu3 Cu2 O1 Si1 -11.4(5) . . . . ?
Cu3 Cu2 O2 Cu12 -158.8(3) . . . 2_446 ?
Cu3 Cu2 O2 Si2 -6.4(6) . . . . ?
Cu3 Cu6 O4 Si2 -172.9(12) . . . . ?
Cu3 Cu6 O6 Cu5 -16.7(5) . . . . ?
Cu3 Cu6 O6 Si4 -151.6(4) . . . . ?
Cu5 Cu4 O3 Cu3 -19.7(5) . . . . ?
Cu5 Cu4 O3 Si1 -166.0(5) . . . . ?
Cu5 Cu4 O5 Si3 143.3(8) . . . . ?
Cu5 Cu7 O7 Cu8 -141.9(3) . . . . ?
Cu5 Cu7 O7 Si3 0.5(6) . . . . ?
Cu5 Cu7 O8 Cu10 124.2(3) . . . . ?
Cu5 Cu7 O8 Si4 -11.2(5) . . . . ?
Cu7 Cu5 O5 Cu4 143.8(3) . . . . ?
Cu7 Cu5 O5 Si3 -1.1(6) . . . . ?
Cu7 Cu5 O6 Cu6 -125.2(3) . . . . ?
Cu7 Cu5 O6 Si4 9.8(6) . . . . ?
Cu7 Cu8 O7 Si3 -143.5(7) . . . . ?
Cu7 Cu8 O9 Cu9 14.8(5) . . . . ?
Cu7 Cu8 O9 Si5 161.0(5) . . . . ?
Cu9 Cu10 O8 Cu7 16.4(5) . . . . ?
Cu9 Cu10 O8 Si4 150.6(4) . . . . ?
Cu9 Cu10 O10 Si6 -170.6(14) . . . . ?
Cu9 Cu11 O11 Cu12 -143.2(3) . . . . ?
Cu9 Cu11 O11 Si5 7.7(6) . . . . ?
Cu9 Cu11 O12 Cu1 159.6(3) . . . 2_446 ?
Cu9 Cu11 O12 Si6 4.8(7) . . . . ?
Cu11 Cu1 O1 Cu2 16.8(5) 2_446 . . . ?
Cu11 Cu1 O1 Si1 169.3(4) 2_446 . . . ?
Cu11 Cu9 O9 Cu8 150.4(3) . . . . ?
Cu11 Cu9 O9 Si5 -0.3(6) . . . . ?
Cu11 Cu9 O10 Cu10 -167.6(4) . . . . ?
Cu11 Cu9 O10 Si6 5.0(7) . . . . ?
Si1 N1 C5 C6 -91.0(11) . . . . ?
Si1 N1 C5 C10 90.2(12) . . . . ?
Si2 N2 C21 C22 -91.3(12) . . . . ?
Si2 N2 C21 C26 88.3(12) . . . . ?
Si3 N3 C37 C38 85.6(12) . . . . ?
Si3 N3 C37 C42 -92.3(12) . . . . ?
Si4 N4 C53 C54 90.8(14) . . . . ?
Si4 N4 C53 C58 -89.4(13) . . . . ?
Si5 N5 C69 C70 91.0(13) . . . . ?
Si5 N5 C69 C74 -88.5(11) . . . . ?
Si6 N6 C85 C86 94.3(13) . . . . ?
Si6 N6 C85 C90 -88.7(15) . . . . ?
Si7 N1 C5 C6 85.2(13) . . . . ?
Si7 N1 C5 C10 -93.5(11) . . . . ?
Si8 N2 C21 C22 91.5(12) . . . . ?
Si8 N2 C21 C26 -88.9(12) . . . . ?
Si9 N3 C37 C38 -96.7(11) . . . . ?
Si9 N3 C37 C42 85.4(12) . . . . ?
Si10 N4 C53 C54 -85.4(13) . . . . ?
Si10 N4 C53 C58 94.4(13) . . . . ?
Si11 N5 C69 C70 -85.5(12) . . . . ?
Si11 N5 C69 C74 95.1(12) . . . . ?
Si12 N6 C85 C86 -92.4(14) . . . . ?
Si12 N6 C85 C90 84.7(15) . . . . ?
O1 Si1 O3 Cu3 -3.6(7) . . . . ?
O1 Si1 O3 Cu4 134.4(6) . . . . ?
O1 Si1 N1 Si7 16.5(8) . . . . ?
O1 Si1 N1 C5 -167.5(9) . . . . ?
O2 Si2 O4 Cu3 6.6(8) . . . . ?
O2 Si2 O4 Cu6 177.8(9) . . . . ?
O2 Si2 N2 Si8 27.7(7) . . . . ?
O2 Si2 N2 C21 -149.4(8) . . . . ?
O3 Si1 O1 Cu1 -133.5(6) . . . . ?
O3 Si1 O1 Cu2 11.7(7) . . . . ?
O3 Si1 N1 Si7 -100.6(7) . . . . ?
O3 Si1 N1 C5 75.4(9) . . . . ?
O4 Si2 O2 Cu2 2.2(8) . . . . ?
O4 Si2 O2 Cu12 138.8(7) . . . 2_446 ?
O4 Si2 N2 Si8 146.1(6) . . . . ?
O4 Si2 N2 C21 -31.1(9) . . . . ?
O5 Si3 O7 Cu7 -1.1(7) . . . . ?
O5 Si3 O7 Cu8 129.4(5) . . . . ?
O5 Si3 N3 Si9 64.2(7) . . . . ?
O5 Si3 N3 C37 -118.3(8) . . . . ?
O6 Si4 O8 Cu7 18.7(7) . . . . ?
O6 Si4 O8 Cu10 -102.6(6) . . . . ?
O6 Si4 N4 Si10 -121.7(7) . . . . ?
O6 Si4 N4 C53 62.4(12) . . . . ?
O7 Si3 O5 Cu4 -130.4(6) . . . . ?
O7 Si3 O5 Cu5 1.4(7) . . . . ?
O7 Si3 N3 Si9 -51.4(7) . . . . ?
O7 Si3 N3 C37 126.2(8) . . . . ?
O8 Si4 O6 Cu5 -18.0(7) . . . . ?
O8 Si4 O6 Cu6 103.0(6) . . . . ?
O8 Si4 N4 Si10 -3.3(9) . . . . ?
O8 Si4 N4 C53 -179.3(10) . . . . ?
O9 Si5 O11 Cu11 -9.0(8) . . . . ?
O9 Si5 O11 Cu12 131.3(6) . . . . ?
O9 Si5 N5 Si11 102.1(7) . . . . ?
O9 Si5 N5 C69 -74.2(10) . . . . ?
O10 Si6 O12 Cu1 -141.8(9) . . . 2_446 ?
O10 Si6 O12 Cu11 -2.6(9) . . . . ?
O10 Si6 N6 Si12 -138.0(7) . . . . ?
O10 Si6 N6 C85 35.3(11) . . . . ?
O11 Si5 O9 Cu8 -132.7(7) . . . . ?
O11 Si5 O9 Cu9 4.7(7) . . . . ?
O11 Si5 N5 Si11 -14.0(8) . . . . ?
O11 Si5 N5 C69 169.7(9) . . . . ?
O12 Si6 O10 Cu9 -3.0(10) . . . . ?
O12 Si6 O10 Cu10 165.4(10) . . . . ?
O12 Si6 N6 Si12 -17.9(9) . . . . ?
O12 Si6 N6 C85 155.4(9) . . . . ?
N1 Si1 O1 Cu1 107.5(7) . . . . ?
N1 Si1 O1 Cu2 -107.3(6) . . . . ?
N1 Si1 O3 Cu3 111.7(6) . . . . ?
N1 Si1 O3 Cu4 -110.2(7) . . . . ?
N1 C5 C6 C7 -178.0(10) . . . . ?
N1 C5 C6 C11 3.3(17) . . . . ?
N1 C5 C10 C9 179.1(10) . . . . ?
N1 C5 C10 C14 1.2(17) . . . . ?
N2 Si2 O2 Cu2 120.2(6) . . . . ?
N2 Si2 O2 Cu12 -103.2(7) . . . 2_446 ?
N2 Si2 O4 Cu3 -110.2(7) . . . . ?
N2 Si2 O4 Cu6 61.0(11) . . . . ?
N2 C21 C22 C23 175.5(10) . . . . ?
N2 C21 C22 C27 -4.8(17) . . . . ?
N2 C21 C26 C25 -174.8(10) . . . . ?
N2 C21 C26 C30 5.5(17) . . . . ?
N3 Si3 O5 Cu4 112.2(6) . . . . ?
N3 Si3 O5 Cu5 -116.0(6) . . . . ?
N3 Si3 O7 Cu7 118.5(6) . . . . ?
N3 Si3 O7 Cu8 -111.1(6) . . . . ?
N3 C37 C38 C39 -178.2(11) . . . . ?
N3 C37 C38 C43 -1.0(18) . . . . ?
N3 C37 C42 C41 -179.6(12) . . . . ?
N3 C37 C42 C46 -0.1(18) . . . . ?
N4 Si4 O6 Cu5 98.1(6) . . . . ?
N4 Si4 O6 Cu6 -140.9(6) . . . . ?
N4 Si4 O8 Cu7 -100.1(7) . . . . ?
N4 Si4 O8 Cu10 138.6(6) . . . . ?
N4 C53 C54 C55 176.6(12) . . . . ?
N4 C53 C54 C59 0.5(19) . . . . ?
N4 C53 C58 C57 -178.1(11) . . . . ?
N4 C53 C58 C62 0.4(18) . . . . ?
N5 Si5 O9 Cu8 113.1(7) . . . . ?
N5 Si5 O9 Cu9 -109.5(6) . . . . ?
N5 Si5 O11 Cu11 108.3(6) . . . . ?
N5 Si5 O11 Cu12 -111.4(7) . . . . ?
N5 C69 C70 C71 177.8(11) . . . . ?
N5 C69 C70 C75 -4.2(18) . . . . ?
N5 C69 C74 C73 -176.2(11) . . . . ?
N5 C69 C74 C78 -1.0(17) . . . . ?
N6 Si6 O10 Cu9 116.0(8) . . . . ?
N6 Si6 O10 Cu10 -75.7(11) . . . . ?
N6 Si6 O12 Cu1 98.2(10) . . . 2_446 ?
N6 Si6 O12 Cu11 -122.5(7) . . . . ?
N6 C85 C86 C87 178.0(12) . . . . ?
N6 C85 C86 C91 -2(2) . . . . ?
N6 C85 C90 C89 179.6(13) . . . . ?
N6 C85 C90 C94 3(2) . . . . ?
C1 Si1 O1 Cu1 -15.5(8) . . . . ?
C1 Si1 O1 Cu2 129.8(7) . . . . ?
C1 Si1 O3 Cu3 -122.2(6) . . . . ?
C1 Si1 O3 Cu4 15.9(9) . . . . ?
C1 Si1 N1 Si7 136.4(7) . . . . ?
C1 Si1 N1 C5 -47.6(11) . . . . ?
C2 Si7 N1 Si1 58.1(9) . . . . ?
C2 Si7 N1 C5 -117.8(10) . . . . ?
C3 Si7 N1 Si1 -63.7(8) . . . . ?
C3 Si7 N1 C5 120.3(10) . . . . ?
C4 Si7 N1 Si1 177.1(8) . . . . ?
C4 Si7 N1 C5 1.1(11) . . . . ?
C5 C6 C7 C8 -0.7(17) . . . . ?
C5 C6 C11 C12 122.8(13) . . . . ?
C5 C6 C11 C13 -113.0(13) . . . . ?
C5 C10 C14 C15 -133.3(13) . . . . ?
C5 C10 C14 C16 105.5(14) . . . . ?
C6 C5 C10 C9 0.4(17) . . . . ?
C6 C5 C10 C14 -177.6(11) . . . . ?
C6 C7 C8 C9 -0.5(18) . . . . ?
C7 C6 C11 C12 -55.9(14) . . . . ?
C7 C6 C11 C13 68.3(14) . . . . ?
C7 C8 C9 C10 1.6(19) . . . . ?
C8 C9 C10 C5 -1.5(18) . . . . ?
C8 C9 C10 C14 176.5(12) . . . . ?
C9 C10 C14 C15 48.8(17) . . . . ?
C9 C10 C14 C16 -72.4(14) . . . . ?
C10 C5 C6 C7 0.7(17) . . . . ?
C10 C5 C6 C11 -177.9(11) . . . . ?
C11 C6 C7 C8 178.1(11) . . . . ?
C17 Si2 O2 Cu2 -115.7(7) . . . . ?
C17 Si2 O2 Cu12 20.9(9) . . . 2_446 ?
C17 Si2 O4 Cu3 124.9(8) . . . . ?
C17 Si2 O4 Cu6 -63.8(12) . . . . ?
C17 Si2 N2 Si8 -92.8(8) . . . . ?
C17 Si2 N2 C21 90.0(10) . . . . ?
C18 Si8 N2 Si2 -67.6(8) . . . . ?
C18 Si8 N2 C21 109.5(10) . . . . ?
C19 Si8 N2 Si2 51.0(8) . . . . ?
C19 Si8 N2 C21 -131.9(9) . . . . ?
C20 Si8 N2 Si2 170.6(7) . . . . ?
C20 Si8 N2 C21 -12.3(11) . . . . ?
C21 C22 C23 C24 1.8(19) . . . . ?
C21 C22 C27 C28 122.6(14) . . . . ?
C21 C22 C27 C29 -116.4(14) . . . . ?
C21 C26 C30 C31 105.7(14) . . . . ?
C21 C26 C30 C32 -133.3(13) . . . . ?
C22 C21 C26 C25 4.8(17) . . . . ?
C22 C21 C26 C30 -174.9(11) . . . . ?
C22 C23 C24 C25 -0.2(19) . . . . ?
C23 C22 C27 C28 -57.7(17) . . . . ?
C23 C22 C27 C29 63.3(16) . . . . ?
C23 C24 C25 C26 0.9(19) . . . . ?
C24 C25 C26 C21 -3.2(18) . . . . ?
C24 C25 C26 C30 176.4(12) . . . . ?
C25 C26 C30 C31 -73.9(15) . . . . ?
C25 C26 C30 C32 47.1(17) . . . . ?
C26 C21 C22 C23 -4.1(17) . . . . ?
C26 C21 C22 C27 175.6(11) . . . . ?
C27 C22 C23 C24 -177.9(12) . . . . ?
C33 Si3 O5 Cu4 -11.2(8) . . . . ?
C33 Si3 O5 Cu5 120.5(7) . . . . ?
C33 Si3 O7 Cu7 -119.4(7) . . . . ?
C33 Si3 O7 Cu8 11.1(8) . . . . ?
C33 Si3 N3 Si9 -173.2(6) . . . . ?
C33 Si3 N3 C37 4.3(10) . . . . ?
C34 Si9 N3 Si3 73.2(7) . . . . ?
C34 Si9 N3 C37 -104.6(8) . . . . ?
C35 Si9 N3 Si3 -49.3(8) . . . . ?
C35 Si9 N3 C37 133.0(8) . . . . ?
C36 Si9 N3 Si3 -167.4(7) . . . . ?
C36 Si9 N3 C37 14.9(9) . . . . ?
C37 C38 C39 C40 -5(2) . . . . ?
C37 C38 C43 C44 -114.5(15) . . . . ?
C37 C38 C43 C45 120.9(14) . . . . ?
C37 C42 C46 C47 116.8(13) . . . . ?
C37 C42 C46 C48 -121.3(14) . . . . ?
C38 C37 C42 C41 2.5(19) . . . . ?
C38 C37 C42 C46 -177.9(12) . . . . ?
C38 C39 C40 C41 7(2) . . . . ?
C39 C38 C43 C44 62.8(16) . . . . ?
C39 C38 C43 C45 -61.9(18) . . . . ?
C39 C40 C41 C42 -5(2) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C40 C41 C42 C46 -179.5(13) . . . . ?
C41 C42 C46 C47 -63.6(16) . . . . ?
C41 C42 C46 C48 58.2(18) . . . . ?
C42 C37 C38 C39 -0.4(18) . . . . ?
C42 C37 C38 C43 176.9(12) . . . . ?
C43 C38 C39 C40 178.1(13) . . . . ?
C49 Si4 O6 Cu5 -137.0(6) . . . . ?
C49 Si4 O6 Cu6 -16.0(8) . . . . ?
C49 Si4 O8 Cu7 136.7(7) . . . . ?
C49 Si4 O8 Cu10 15.4(9) . . . . ?
C49 Si4 N4 Si10 117.0(8) . . . . ?
C49 Si4 N4 C53 -58.9(13) . . . . ?
C50 Si10 N4 Si4 62.1(10) . . . . ?
C50 Si10 N4 C53 -121.8(11) . . . . ?
C51 Si10 N4 Si4 -60.4(10) . . . . ?
C51 Si10 N4 C53 115.7(11) . . . . ?
C52 Si10 N4 Si4 178.4(8) . . . . ?
C52 Si10 N4 C53 -5.5(12) . . . . ?
C53 C54 C55 C56 4(2) . . . . ?
C53 C54 C59 C60 -127.2(13) . . . . ?
C53 C54 C59 C61 113.6(15) . . . . ?
C53 C58 C62 C63 120.2(14) . . . . ?
C53 C58 C62 C64 -117.9(14) . . . . ?
C54 C53 C58 C57 1.7(18) . . . . ?
C54 C53 C58 C62 -179.7(12) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
C55 C54 C59 C60 56.8(18) . . . . ?
C55 C54 C59 C61 -62.4(19) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C57 C58 C53 -0.3(19) . . . . ?
C56 C57 C58 C62 -178.9(12) . . . . ?
C57 C58 C62 C63 -61.1(16) . . . . ?
C57 C58 C62 C64 60.7(16) . . . . ?
C58 C53 C54 C55 -3.3(18) . . . . ?
C58 C53 C54 C59 -179.4(12) . . . . ?
C59 C54 C55 C56 179.8(15) . . . . ?
C65 Si5 O9 Cu8 -13.1(9) . . . . ?
C65 Si5 O9 Cu9 124.3(6) . . . . ?
C65 Si5 O11 Cu11 -127.4(6) . . . . ?
C65 Si5 O11 Cu12 12.9(8) . . . . ?
C65 Si5 N5 Si11 -135.4(7) . . . . ?
C65 Si5 N5 C69 48.3(11) . . . . ?
C66 Si11 N5 Si5 62.6(9) . . . . ?
C66 Si11 N5 C69 -121.1(10) . . . . ?
C67 Si11 N5 Si5 -59.6(9) . . . . ?
C67 Si11 N5 C69 116.7(10) . . . . ?
C68 Si11 N5 Si5 -178.5(7) . . . . ?
C68 Si11 N5 C69 -2.2(11) . . . . ?
C69 C70 C71 C72 0.6(19) . . . . ?
C69 C70 C75 C76 -120.2(14) . . . . ?
C69 C70 C75 C77 116.5(15) . . . . ?
C69 C74 C78 C79 133.8(12) . . . . ?
C69 C74 C78 C80 -101.4(14) . . . . ?
C70 C69 C74 C73 4.3(17) . . . . ?
C70 C69 C74 C78 179.6(11) . . . . ?
C70 C71 C72 C73 0(2) . . . . ?
C71 C70 C75 C76 57.9(16) . . . . ?
C71 C70 C75 C77 -65.4(17) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C69 -3.9(19) . . . . ?
C72 C73 C74 C78 -179.4(12) . . . . ?
C73 C74 C78 C79 -50.9(15) . . . . ?
C73 C74 C78 C80 73.9(15) . . . . ?
C74 C69 C70 C71 -2.8(18) . . . . ?
C74 C69 C70 C75 175.3(11) . . . . ?
C75 C70 C71 C72 -177.5(12) . . . . ?
C81 Si6 O10 Cu9 -120.2(9) . . . . ?
C81 Si6 O10 Cu10 48.2(13) . . . . ?
C81 Si6 O12 Cu1 -24.1(11) . . . 2_446 ?
C81 Si6 O12 Cu11 115.1(8) . . . . ?
C81 Si6 N6 Si12 101.0(9) . . . . ?
C81 Si6 N6 C85 -85.7(12) . . . . ?
C82 Si12 N6 Si6 -58.9(9) . . . . ?
C82 Si12 N6 C85 128.0(11) . . . . ?
C83 Si12 N6 Si6 62.8(10) . . . . ?
C83 Si12 N6 C85 -110.3(11) . . . . ?
C84 Si12 N6 Si6 -178.6(8) . . . . ?
C84 Si12 N6 C85 8.3(12) . . . . ?
C85 C86 C87 C88 -2(2) . . . . ?
C85 C86 C91 C92 -122.8(16) . . . . ?
C85 C86 C91 C93 113.0(17) . . . . ?
C85 C90 C94 C95 -109.1(16) . . . . ?
C85 C90 C94 C96 127.4(15) . . . . ?
C86 C85 C90 C89 -3(2) . . . . ?
C86 C85 C90 C94 179.7(13) . . . . ?
C86 C87 C88 C89 5(2) . . . . ?
C87 C86 C91 C92 57.2(19) . . . . ?
C87 C86 C91 C93 -67.0(18) . . . . ?
C87 C88 C89 C90 -8(2) . . . . ?
C88 C89 C90 C85 7(2) . . . . ?
C88 C89 C90 C94 -176.3(13) . . . . ?
C89 C90 C94 C95 73.7(17) . . . . ?
C89 C90 C94 C96 -49.8(17) . . . . ?
C90 C85 C86 C87 1(2) . . . . ?
C90 C85 C86 C91 -179.1(14) . . . . ?
C91 C86 C87 C88 178.0(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 341 electrons were 
found in a volume of 2190Å³ in 2 voids per unit cell. 
This is consistent with the presence of 5.5[C6H8], 2.5[C6H8] per Formula Unit 
which account for 352 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.660 -0.500 0.000 1460.9 239.7 '5.5 C6H8'
2 0.404 0.500 0.500 729.0 101.1 '2.5 C6H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wjj-111130
_database_code_depnum_ccdc_archive 'CCDC 2119776'
loop_
_audit_author_name
_audit_author_address
'Yilin Chen'
;Xiamen University
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C160 H290 Cu20 N10 O20 Si20, C6 H14, 0.5(C H2 Cl2), C6 H6'
_chemical_formula_sum            'C172.50 H311 Cl Cu20 N10 O20 Si20'
_chemical_formula_weight         4713.34
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9559(4)
_cell_length_b                   34.2763(8)
_cell_length_c                   39.5585(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.029(2)
_cell_angle_gamma                90
_cell_volume                     23897.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    738
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0584
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7261
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             9812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            132647
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.689
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29991
_reflns_number_total             46860
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_collection       
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_reduction        
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2331
_refine_ls_number_reflns         46860
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11A-C12A = C12A-C13A = C13A-C14A = C14A-C15A = C15A-C16A
 1.55 with sigma of 0.05
 C21A-C22A = C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A
 1.55 with sigma of 0.05
 C1-Cl1 = C1-Cl2 = C1C-Cl1A = C1C-Cl2A
 1.75 with sigma of 0.05
3. Rigid bond restraints
 Si15, C57, C58, C59, Si5A, C57A, C58A, C59A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si20, C107, C108, C109, Si2A, C07A, C08A, C09A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C110, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Si15 \\sim C57 \\sim C58 \\sim C59 \\sim Si5A \\sim C57A \\sim C58A \\sim C59A:
within 8A with sigma of 0.02 and sigma for terminal atoms of 0.02
Si20 \\sim C107 \\sim C108 \\sim C109 \\sim Si2A \\sim C07A \\sim C08A \\sim
C09A: within 8A with sigma of 0.02 and sigma for terminal atoms of 0.02
C110 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within 6A with
sigma of 0.02 and sigma for terminal atoms of 0.02
5. Others
 Sof(Si5A)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58A)=Sof(H58D)=
 Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(1)
 Sof(Si15)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Sof(Si2A)=Sof(C07A)=Sof(H07A)=Sof(H07B)=Sof(H07C)=Sof(C08A)=Sof(H08A)=
 Sof(H08B)=Sof(H08C)=Sof(C09A)=Sof(H09A)=Sof(H09B)=Sof(H09C)=1-FVAR(2)
 Sof(Si20)=Sof(C107)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C108)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C109)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(2)
 Fixed Sof: C11A(0.5) H11M(0.5) H11N(0.5) H11O(0.5) C12A(0.5) H12G(0.5)
 H12H(0.5) C13A(0.5) H13A(0.5) H13B(0.5) C14A(0.5) H14A(0.5) H14B(0.5)
 C15A(0.5) H15A(0.5) H15B(0.5) C16A(0.5) H16G(0.5) H16H(0.5) H16I(0.5)
 Cl1(0.25) Cl2(0.25) C1(0.25) H1C(0.25) H1D(0.25) Cl1A(0.25) Cl2A(0.25)
 C1C(0.25) H1CA(0.25) H1CB(0.25) C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5)
 C22A(0.5) H22G(0.5) H22H(0.5) C24A(0.5) H24A(0.5) H24B(0.5) C23A(0.5)
 H23A(0.5) H23B(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26A(0.5) H26G(0.5)
 H26H(0.5) H26I(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3A(0.5)
 C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C1B(0.5) H1B(0.5)
 C2B(0.5) H2B(0.5) C3B(0.5) H3B(0.5) C4B(0.5) H4B(0.5) C5B(0.5) H5B(0.5)
 C6B(0.5) H6B(0.5)
6.a Ternary CH refined with riding coordinates:
 C110(H110), C113(H113), C121(H121), C161(H161), C221(H221), C261(H261),
 C321(H321), C361(H361), C421(H421), C461(H461), C521(H521), C561(H561),
 C621(H621), C661(H661), C721(H721), C761(H761), C821(H821), C861(H861),
 C921(H921), C961(H961)
6.b Secondary CH2 refined with riding coordinates:
 C12A(H12G,H12H), C13A(H13A,H13B), C14A(H14A,H14B), C15A(H15A,H15B), C1(H1C,
 H1D), C1C(H1CA,H1CB), C22A(H22G,H22H), C24A(H24A,H24B), C23A(H23A,H23B),
 C25A(H25A,H25B)
6.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35), C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55),
  C63(H63), C64(H64), C65(H65), C73(H73), C74(H74), C75(H75), C83(H83),
 C84(H84), C85(H85), C93(H93), C94(H94), C95(H95), C103(H103), C104(H104),
 C105(H105), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B)
6.d Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B)
6.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C57A(H57D,H57E,
 H57F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C107(H10A,H10B,H10C),
 C108(H10D,H10E,H10F), C109(H10G,H10H,H10I), C07A(H07A,H07B,H07C), C08A(H08A,
 H08B,H08C), C09A(H09A,H09B,H09C), C10(H10J,H10K,H10L), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C87(H87A,H87B,H87C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C97(H97A,H97B,H97C), C98(H98A,
 H98B,H98C), C99(H99A,H99B,H99C), C100(H10M,H10N,H10O), C111(H11A,H11B,H11C),
 C112(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,H11K,H11L), C122(H12A,
 H12B,H12C), C123(H12D,H12E,H12F), C162(H16A,H16B,H16C), C163(H16D,H16E,H16F),
 C222(H22A,H22B,H22C), C223(H22D,H22E,H22F), C262(H26A,H26B,H26C), C263(H26D,
 H26E,H26F), C322(H32A,H32B,H32C), C323(H32D,H32E,H32F), C362(H36A,H36B,H36C),
 C363(H36D,H36E,H36F), C422(H42A,H42B,H42C), C423(H42D,H42E,H42F), C462(H46A,
 H46B,H46C), C463(H46D,H46E,H46F), C522(H52A,H52B,H52C), C523(H52D,H52E,H52F),
 C562(H56A,H56B,H56C), C563(H56D,H56E,H56F), C622(H62A,H62B,H62C), C623(H62D,
 H62E,H62F), C662(H66A,H66B,H66C), C663(H66D,H66E,H66F), C722(H72A,H72B,H72C),
 C723(H72D,H72E,H72F), C762(H76A,H76B,H76C), C763(H76D,H76E,H76F), C822(H82A,
 H82B,H82C), C823(H82D,H82E,H82F), C862(H86A,H86B,H86C), C863(H86D,H86E,H86F),
 C922(H92A,H92B,H92C), C923(H92D,H92E,H92F), C962(H96A,H96B,H96C), C963(H96D,
 H96E,H96F), C11A(H11M,H11N,H11O), C16A(H16G,H16H,H16I), C21A(H21A,H21B,H21C),
 C26A(H26G,H26H,H26I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25344(3) 0.87950(2) 0.13849(2) 0.03118(16) Uani 1 1 d . . . . .
Cu2 Cu 0.26616(3) 0.76833(2) 0.24476(2) 0.02618(14) Uani 1 1 d . . . . .
Cu3 Cu 0.18025(3) 0.63058(2) 0.17896(2) 0.02577(14) Uani 1 1 d . . . . .
Cu4 Cu 0.10849(3) 0.65760(2) 0.03169(2) 0.02859(15) Uani 1 1 d . . . . .
Cu5 Cu 0.15929(3) 0.80723(2) 0.00564(2) 0.03241(16) Uani 1 1 d . . . . .
Cu6 Cu 0.46339(3) 0.85744(2) 0.13490(2) 0.03221(16) Uani 1 1 d . . . . .
Cu7 Cu 0.47481(3) 0.75142(2) 0.23857(2) 0.02800(15) Uani 1 1 d . . . . .
Cu8 Cu 0.38799(3) 0.60779(2) 0.17165(2) 0.02496(14) Uani 1 1 d . . . . .
Cu9 Cu 0.31481(3) 0.63274(2) 0.02450(2) 0.02723(15) Uani 1 1 d . . . . .
Cu10 Cu 0.36857(3) 0.78273(2) 0.00217(2) 0.03050(15) Uani 1 1 d . . . . .
Cu11 Cu 0.33947(4) 0.87387(2) 0.08902(2) 0.03632(17) Uani 1 1 d . . . . .
Cu12 Cu 0.37739(3) 0.86557(2) 0.18490(2) 0.02944(15) Uani 1 1 d . . . . .
Cu13 Cu 0.38429(3) 0.81320(2) 0.23490(2) 0.02813(15) Uani 1 1 d . . . . .
Cu14 Cu 0.35872(3) 0.70665(2) 0.25074(2) 0.02756(15) Uani 1 1 d . . . . .
Cu15 Cu 0.31910(3) 0.63919(2) 0.21959(2) 0.02631(14) Uani 1 1 d . . . . .
Cu16 Cu 0.24982(3) 0.59793(2) 0.13174(2) 0.02670(15) Uani 1 1 d . . . . .
Cu17 Cu 0.21666(3) 0.61158(2) 0.06535(2) 0.02962(15) Uani 1 1 d . . . . .
Cu18 Cu 0.20536(3) 0.67732(2) -0.01052(2) 0.02895(15) Uani 1 1 d . . . . .
Cu19 Cu 0.22953(3) 0.75166(2) -0.02341(2) 0.02926(15) Uani 1 1 d . . . . .
Cu20 Cu 0.29722(4) 0.83859(2) 0.03005(2) 0.03628(17) Uani 1 1 d . . . . .
Si1 Si 0.22816(7) 0.85172(4) 0.21118(4) 0.0266(3) Uani 1 1 d . . . . .
Si2 Si 0.18820(7) 0.68697(4) 0.24114(4) 0.0234(3) Uani 1 1 d . . . . .
Si3 Si 0.08298(7) 0.62230(4) 0.10294(4) 0.0265(3) Uani 1 1 d . . . . .
Si4 Si 0.06619(7) 0.73151(4) -0.01494(4) 0.0272(3) Uani 1 1 d . . . . .
Si5 Si 0.16576(8) 0.87043(5) 0.06315(4) 0.0350(4) Uani 1 1 d . . . . .
Si6 Si 0.53432(7) 0.82852(4) 0.21006(4) 0.0257(3) Uani 1 1 d . . . . .
Si7 Si 0.48814(7) 0.66062(4) 0.22705(4) 0.0248(3) Uani 1 1 d . . . . .
Si8 Si 0.38589(7) 0.59075(4) 0.09423(3) 0.0242(3) Uani 1 1 d . . . . .
Si9 Si 0.36672(7) 0.69616(4) -0.02213(4) 0.0260(3) Uani 1 1 d . . . . .
Si10 Si 0.47088(8) 0.84087(4) 0.05612(4) 0.0318(3) Uani 1 1 d . . . . .
Si11 Si 0.21981(9) 0.93697(4) 0.23228(4) 0.0363(4) Uani 1 1 d . . . . .
Si12 Si 0.19799(8) 0.68562(5) 0.31927(4) 0.0328(4) Uani 1 1 d . . . . .
Si13 Si -0.04056(9) 0.57535(6) 0.05693(4) 0.0506(5) Uani 1 1 d . . . . .
Si14 Si 0.01411(8) 0.75694(4) -0.08944(4) 0.0305(3) Uani 1 1 d . . . . .
Si15 Si 0.0097(12) 0.9094(7) 0.0430(6) 0.090(4) Uani 0.41(2) 1 d . U P A 2
C57 C -0.0340(14) 0.8671(8) 0.0142(8) 0.088(4) Uani 0.41(2) 1 d . U P A 2
H57A H 0.0030 0.8573 0.0009 0.132 Uiso 0.41(2) 1 calc GR . P A 2
H57B H -0.0794 0.8762 -0.0017 0.132 Uiso 0.41(2) 1 calc GR . P A 2
H57C H -0.0479 0.8460 0.0285 0.132 Uiso 0.41(2) 1 calc GR . P A 2
C58 C -0.0349(14) 0.9536(8) 0.0205(8) 0.087(4) Uani 0.41(2) 1 d . U P A 2
H58A H -0.0330 0.9520 -0.0040 0.130 Uiso 0.41(2) 1 calc GR . P A 2
H58B H -0.0073 0.9769 0.0304 0.130 Uiso 0.41(2) 1 calc GR . P A 2
H58C H -0.0878 0.9553 0.0233 0.130 Uiso 0.41(2) 1 calc GR . P A 2
C59 C -0.0180(13) 0.9068(8) 0.0866(7) 0.085(4) Uani 0.41(2) 1 d . U P A 2
H59A H 0.0059 0.9283 0.1010 0.127 Uiso 0.41(2) 1 calc GR . P A 2
H59B H -0.0011 0.8819 0.0976 0.127 Uiso 0.41(2) 1 calc GR . P A 2
H59C H -0.0733 0.9088 0.0839 0.127 Uiso 0.41(2) 1 calc GR . P A 2
Si5A Si 0.0200(6) 0.9188(4) 0.0517(4) 0.069(3) Uani 0.59(2) 1 d . U P A 1
C57A C -0.0442(9) 0.8796(6) 0.0282(6) 0.088(4) Uani 0.59(2) 1 d . U P A 1
H57D H -0.0343 0.8767 0.0048 0.131 Uiso 0.59(2) 1 calc GR . P A 1
H57E H -0.0973 0.8871 0.0270 0.131 Uiso 0.59(2) 1 calc GR . P A 1
H57F H -0.0342 0.8548 0.0405 0.131 Uiso 0.59(2) 1 calc GR . P A 1
C58A C 0.0105(10) 0.9213(6) 0.0986(5) 0.089(4) Uani 0.59(2) 1 d . U P A 1
H58D H 0.0381 0.9441 0.1095 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H58E H 0.0316 0.8976 0.1106 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H58F H -0.0433 0.9236 0.1000 0.133 Uiso 0.59(2) 1 calc GR . P A 1
C59A C -0.0108(10) 0.9678(6) 0.0333(6) 0.089(4) Uani 0.59(2) 1 d . U P A 1
H59D H 0.0201 0.9882 0.0467 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H59E H -0.0643 0.9720 0.0342 0.133 Uiso 0.59(2) 1 calc GR . P A 1
H59F H -0.0042 0.9690 0.0093 0.133 Uiso 0.59(2) 1 calc GR . P A 1
Si16 Si 0.59257(8) 0.86272(5) 0.28222(4) 0.0341(4) Uani 1 1 d . . . . .
Si17 Si 0.61059(9) 0.66789(5) 0.29124(4) 0.0448(4) Uani 1 1 d . . . . .
Si18 Si 0.50618(8) 0.54320(4) 0.06622(4) 0.0300(3) Uani 1 1 d . . . . .
Si19 Si 0.33807(8) 0.64350(5) -0.08606(4) 0.0348(4) Uani 1 1 d . . . . .
Si20 Si 0.4669(9) 0.9125(4) 0.0091(4) 0.088(3) Uani 0.400(10) 1 d . U P B 2
C107 C 0.5333(14) 0.9477(8) -0.0068(8) 0.089(4) Uani 0.400(10) 1 d . U P B 2
H10A H 0.5707 0.9331 -0.0168 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10B H 0.5596 0.9635 0.0125 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10C H 0.5042 0.9648 -0.0244 0.133 Uiso 0.400(10) 1 calc GR . P B 2
C108 C 0.4014(13) 0.8968(7) -0.0295(7) 0.093(4) Uani 0.400(10) 1 d . U P B 2
H10D H 0.3561 0.8854 -0.0230 0.139 Uiso 0.400(10) 1 calc GR . P B 2
H10E H 0.4261 0.8772 -0.0416 0.139 Uiso 0.400(10) 1 calc GR . P B 2
H10F H 0.3868 0.9193 -0.0446 0.139 Uiso 0.400(10) 1 calc GR . P B 2
C109 C 0.4082(13) 0.9418(6) 0.0354(6) 0.089(4) Uani 0.400(10) 1 d . U P B 2
H10G H 0.3607 0.9280 0.0360 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10H H 0.3968 0.9675 0.0248 0.133 Uiso 0.400(10) 1 calc GR . P B 2
H10I H 0.4369 0.9450 0.0589 0.133 Uiso 0.400(10) 1 calc GR . P B 2
Si2A Si 0.4870(4) 0.9205(2) 0.0232(2) 0.071(2) Uani 0.600(10) 1 d . U P B 1
C07A C 0.5638(9) 0.9444(5) 0.0049(5) 0.082(3) Uani 0.600(10) 1 d . U P B 1
H07A H 0.6114 0.9435 0.0218 0.122 Uiso 0.600(10) 1 calc GR . P B 1
H07B H 0.5500 0.9716 -0.0008 0.122 Uiso 0.600(10) 1 calc GR . P B 1
H07C H 0.5704 0.9305 -0.0161 0.122 Uiso 0.600(10) 1 calc GR . P B 1
C08A C 0.3971(8) 0.9162(4) -0.0086(4) 0.091(3) Uani 0.600(10) 1 d . U P B 1
H08A H 0.3974 0.8919 -0.0217 0.136 Uiso 0.600(10) 1 calc GR . P B 1
H08B H 0.3920 0.9384 -0.0244 0.136 Uiso 0.600(10) 1 calc GR . P B 1
H08C H 0.3543 0.9159 0.0035 0.136 Uiso 0.600(10) 1 calc GR . P B 1
C09A C 0.4713(9) 0.9521(4) 0.0608(4) 0.095(3) Uani 0.600(10) 1 d . U P B 1
H09A H 0.5197 0.9561 0.0767 0.142 Uiso 0.600(10) 1 calc GR . P B 1
H09B H 0.4354 0.9392 0.0729 0.142 Uiso 0.600(10) 1 calc GR . P B 1
H09C H 0.4506 0.9775 0.0521 0.142 Uiso 0.600(10) 1 calc GR . P B 1
O1 O 0.27577(18) 0.87434(10) 0.18570(9) 0.0298(8) Uani 1 1 d . . . . .
O2 O 0.28201(17) 0.81915(9) 0.23432(9) 0.0279(8) Uani 1 1 d . . . . .
O3 O 0.25959(17) 0.71646(9) 0.25528(8) 0.0260(8) Uani 1 1 d . . . . .
O4 O 0.21920(17) 0.64949(9) 0.22225(8) 0.0267(8) Uani 1 1 d . . . . .
O5 O 0.15055(17) 0.61123(10) 0.13522(8) 0.0266(8) Uani 1 1 d . . . . .
O6 O 0.11690(18) 0.62318(10) 0.06747(8) 0.0322(8) Uani 1 1 d . . . . .
O7 O 0.10830(17) 0.68956(10) -0.00516(8) 0.0303(8) Uani 1 1 d . . . . .
O8 O 0.12935(17) 0.76391(10) -0.02078(9) 0.0310(8) Uani 1 1 d . . . . .
O9 O 0.19778(19) 0.84941(11) 0.03182(9) 0.0379(9) Uani 1 1 d . . . . .
O10 O 0.23972(19) 0.88381(11) 0.09137(9) 0.0384(9) Uani 1 1 d . . . . .
O11 O 0.47666(17) 0.85492(10) 0.18215(8) 0.0300(8) Uani 1 1 d . . . . .
O12 O 0.48543(17) 0.80428(9) 0.23422(9) 0.0279(8) Uani 1 1 d . . . . .
O13 O 0.45702(17) 0.69933(9) 0.24411(9) 0.0296(8) Uani 1 1 d . . . . .
O14 O 0.41866(17) 0.63020(9) 0.21448(8) 0.0264(8) Uani 1 1 d . . . . .
O15 O 0.34985(17) 0.58674(10) 0.12897(8) 0.0260(8) Uani 1 1 d . . . . .
O16 O 0.31656(17) 0.60237(10) 0.06256(8) 0.0294(8) Uani 1 1 d . . . . .
O17 O 0.30444(17) 0.66482(9) -0.01341(8) 0.0266(8) Uani 1 1 d . . . . .
O18 O 0.33008(17) 0.74007(9) -0.02374(8) 0.0259(8) Uani 1 1 d . . . . .
O19 O 0.39609(19) 0.82614(10) 0.02862(9) 0.0367(9) Uani 1 1 d . . . . .
O20 O 0.43936(19) 0.86174(11) 0.08784(9) 0.0367(9) Uani 1 1 d . . . . .
N1 N 0.2021(2) 0.88713(11) 0.23730(10) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.1530(2) 0.67348(11) 0.27698(10) 0.0225(9) Uani 1 1 d . . . . .
N3 N 0.0143(2) 0.58627(12) 0.09734(10) 0.0298(10) Uani 1 1 d . . . . .
N4 N 0.0031(2) 0.72874(11) -0.05379(10) 0.0249(9) Uani 1 1 d . . . . .
N5 N 0.1123(2) 0.91047(14) 0.04773(12) 0.0438(12) Uani 1 1 d . . . . .
N6 N 0.5952(2) 0.85745(11) 0.23819(10) 0.0255(9) Uani 1 1 d . . . . .
N7 N 0.5544(2) 0.63950(12) 0.25901(10) 0.0285(10) Uani 1 1 d . . . . .
N8 N 0.4265(2) 0.54716(11) 0.08586(10) 0.0240(9) Uani 1 1 d . . . . .
N9 N 0.3855(2) 0.68184(12) -0.06125(10) 0.0269(10) Uani 1 1 d . . . . .
N10 N 0.5200(3) 0.87425(13) 0.03656(12) 0.0403(12) Uani 1 1 d . . . . .
C10 C 0.1482(3) 0.82478(16) 0.18524(15) 0.0432(15) Uani 1 1 d . . . . .
H10J H 0.1674 0.8072 0.1693 0.065 Uiso 1 1 calc GR . . . .
H10K H 0.1123 0.8433 0.1721 0.065 Uiso 1 1 calc GR . . . .
H10L H 0.1225 0.8095 0.2005 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.1654(3) 0.87455(14) 0.26531(14) 0.0299(12) Uani 1 1 d . . . . .
C12 C 0.0861(3) 0.87242(17) 0.26016(16) 0.0425(15) Uani 1 1 d . . . . .
C13 C 0.0528(4) 0.8611(2) 0.2878(2) 0.0610(19) Uani 1 1 d . . . . .
H13 H -0.0009 0.8597 0.2845 0.073 Uiso 1 1 calc R . . . .
C14 C 0.0953(4) 0.8518(2) 0.3193(2) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.0713 0.8441 0.3376 0.080 Uiso 1 1 calc R . . . .
C15 C 0.1735(4) 0.85386(18) 0.32413(16) 0.0499(16) Uani 1 1 d . . . . .
H15 H 0.2030 0.8473 0.3460 0.060 Uiso 1 1 calc R . . . .
C16 C 0.2102(3) 0.86530(15) 0.29752(14) 0.0336(13) Uani 1 1 d . . . . .
C17 C 0.1680(4) 0.95457(17) 0.18958(16) 0.0534(17) Uani 1 1 d . . . . .
H17A H 0.1133 0.9510 0.1881 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.1846 0.9397 0.1712 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.1789 0.9823 0.1870 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.3236(3) 0.94740(17) 0.23635(18) 0.0540(17) Uani 1 1 d . . . . .
H18A H 0.3510 0.9377 0.2586 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.3313 0.9756 0.2349 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.3427 0.9343 0.2177 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.1838(3) 0.96510(16) 0.26622(15) 0.0448(15) Uani 1 1 d . . . . .
H19A H 0.1344 0.9765 0.2564 0.067 Uiso 1 1 calc GR . . . .
H19B H 0.2198 0.9859 0.2749 0.067 Uiso 1 1 calc GR . . . .
H19C H 0.1784 0.9476 0.2852 0.067 Uiso 1 1 calc GR . . . .
C20 C 0.1167(3) 0.71215(16) 0.20799(14) 0.0359(13) Uani 1 1 d . . . . .
H20A H 0.1385 0.7172 0.1875 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.1022 0.7369 0.2173 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.0717 0.6956 0.2017 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.0838(3) 0.64973(15) 0.27206(12) 0.0275(12) Uani 1 1 d . . . . .
C22 C 0.0127(3) 0.66799(16) 0.26892(13) 0.0329(13) Uani 1 1 d . . . . .
C23 C -0.0504(3) 0.64464(19) 0.26703(15) 0.0465(16) Uani 1 1 d . . . . .
H23 H -0.0989 0.6565 0.2652 0.056 Uiso 1 1 calc R . . . .
C24 C -0.0452(3) 0.6048(2) 0.26779(17) 0.0574(19) Uani 1 1 d . . . . .
H24 H -0.0894 0.5894 0.2672 0.069 Uiso 1 1 calc R . . . .
C25 C 0.0238(3) 0.58717(18) 0.26937(16) 0.0487(16) Uani 1 1 d . . . . .
H25 H 0.0264 0.5595 0.2684 0.058 Uiso 1 1 calc R . . . .
C26 C 0.0902(3) 0.60886(16) 0.27233(13) 0.0331(13) Uani 1 1 d . . . . .
C27 C 0.1995(4) 0.73939(17) 0.32592(15) 0.0495(17) Uani 1 1 d . . . . .
H27A H 0.2281 0.7518 0.3101 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.2238 0.7453 0.3497 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.1474 0.7494 0.3215 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.1458(3) 0.66277(18) 0.35017(15) 0.0486(16) Uani 1 1 d . . . . .
H28A H 0.1497 0.6343 0.3488 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.0923 0.6705 0.3445 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.1678 0.6714 0.3736 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.2969(3) 0.66706(19) 0.32892(15) 0.0490(16) Uani 1 1 d . . . . .
H29A H 0.2967 0.6387 0.3259 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.3201 0.6735 0.3527 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.3262 0.6792 0.3132 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.0458(3) 0.67191(17) 0.10976(15) 0.0451(15) Uani 1 1 d . . . . .
H30A H 0.0853 0.6914 0.1088 0.068 Uiso 1 1 calc GR . . . .
H30B H 0.0310 0.6730 0.1323 0.068 Uiso 1 1 calc GR . . . .
H30C H 0.0015 0.6774 0.0917 0.068 Uiso 1 1 calc GR . . . .
C31 C 0.0053(3) 0.56311(19) 0.12713(14) 0.0404(15) Uani 1 1 d . . . . .
C32 C 0.0493(4) 0.52957(19) 0.13549(16) 0.0507(17) Uani 1 1 d . . . . .
C33 C 0.0385(5) 0.5070(2) 0.1637(2) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.0676 0.4839 0.1694 0.095 Uiso 1 1 calc R . . . .
C34 C -0.0137(6) 0.5177(3) 0.1830(2) 0.100(3) Uani 1 1 d . . . . .
H34 H -0.0205 0.5021 0.2020 0.119 Uiso 1 1 calc R . . . .
C35 C -0.0562(5) 0.5507(3) 0.1752(2) 0.085(3) Uani 1 1 d . . . . .
H35 H -0.0917 0.5576 0.1892 0.102 Uiso 1 1 calc R . . . .
C36 C -0.0490(4) 0.5752(2) 0.14675(17) 0.062(2) Uani 1 1 d . . . . .
C37 C -0.0844(4) 0.6209(2) 0.03661(19) 0.081(3) Uani 1 1 d . . . . .
H37A H -0.1118 0.6341 0.0525 0.121 Uiso 1 1 calc GR . . . .
H37B H -0.1198 0.6145 0.0153 0.121 Uiso 1 1 calc GR . . . .
H37C H -0.0446 0.6382 0.0314 0.121 Uiso 1 1 calc GR . . . .
C38 C 0.0148(4) 0.5524(2) 0.02691(16) 0.0629(19) Uani 1 1 d . . . . .
H38A H 0.0346 0.5271 0.0362 0.094 Uiso 1 1 calc GR . . . .
H38B H 0.0571 0.5694 0.0243 0.094 Uiso 1 1 calc GR . . . .
H38C H -0.0182 0.5485 0.0044 0.094 Uiso 1 1 calc GR . . . .
C39 C -0.1148(4) 0.5401(3) 0.0628(2) 0.098(3) Uani 1 1 d . . . . .
H39A H -0.1461 0.5513 0.0781 0.147 Uiso 1 1 calc GR . . . .
H39B H -0.0909 0.5160 0.0730 0.147 Uiso 1 1 calc GR . . . .
H39C H -0.1467 0.5342 0.0404 0.147 Uiso 1 1 calc GR . . . .
C40 C 0.0203(3) 0.74573(18) 0.02170(14) 0.0413(15) Uani 1 1 d . . . . .
H40A H 0.0588 0.7472 0.0429 0.062 Uiso 1 1 calc GR . . . .
H40B H -0.0180 0.7262 0.0245 0.062 Uiso 1 1 calc GR . . . .
H40C H -0.0040 0.7713 0.0170 0.062 Uiso 1 1 calc GR . . . .
C41 C -0.0587(3) 0.70034(16) -0.05730(13) 0.0299(12) Uani 1 1 d . . . . .
C42 C -0.0473(3) 0.66189(17) -0.06733(13) 0.0367(13) Uani 1 1 d . . . . .
C43 C -0.1093(4) 0.63634(19) -0.07089(16) 0.0525(17) Uani 1 1 d . . . . .
H43 H -0.1028 0.6101 -0.0774 0.063 Uiso 1 1 calc R . . . .
C44 C -0.1788(4) 0.6478(2) -0.06535(18) 0.065(2) Uani 1 1 d . . . . .
H44 H -0.2201 0.6299 -0.0685 0.078 Uiso 1 1 calc R . . . .
C45 C -0.1882(3) 0.6847(2) -0.05530(17) 0.0570(19) Uani 1 1 d . . . . .
H45 H -0.2363 0.6923 -0.0509 0.068 Uiso 1 1 calc R . . . .
C46 C -0.1297(3) 0.71249(18) -0.05106(15) 0.0413(15) Uani 1 1 d . . . . .
C47 C 0.0040(3) 0.80993(16) -0.08068(16) 0.0474(16) Uani 1 1 d . . . . .
H47A H 0.0408 0.8174 -0.0601 0.071 Uiso 1 1 calc GR . . . .
H47B H -0.0475 0.8151 -0.0770 0.071 Uiso 1 1 calc GR . . . .
H47C H 0.0134 0.8252 -0.1004 0.071 Uiso 1 1 calc GR . . . .
C48 C -0.0610(3) 0.74315(17) -0.12686(15) 0.0443(15) Uani 1 1 d . . . . .
H48A H -0.0435 0.7210 -0.1389 0.066 Uiso 1 1 calc GR . . . .
H48B H -0.0716 0.7653 -0.1427 0.066 Uiso 1 1 calc GR . . . .
H48C H -0.1072 0.7359 -0.1187 0.066 Uiso 1 1 calc GR . . . .
C49 C 0.1090(3) 0.74782(18) -0.10094(14) 0.0418(14) Uani 1 1 d . . . . .
H49A H 0.1324 0.7249 -0.0884 0.063 Uiso 1 1 calc GR . . . .
H49B H 0.1416 0.7706 -0.0947 0.063 Uiso 1 1 calc GR . . . .
H49C H 0.1026 0.7431 -0.1258 0.063 Uiso 1 1 calc GR . . . .
C50 C 0.1110(3) 0.83395(18) 0.08319(16) 0.0524(17) Uani 1 1 d . . . . .
H50A H 0.1433 0.8114 0.0909 0.079 Uiso 1 1 calc GR . . . .
H50B H 0.0667 0.8255 0.0663 0.079 Uiso 1 1 calc GR . . . .
H50C H 0.0940 0.8458 0.1030 0.079 Uiso 1 1 calc GR . . . .
C51 C 0.1514(4) 0.94125(19) 0.03199(18) 0.0532(18) Uani 1 1 d . . . . .
C52 C 0.1525(4) 0.9392(2) -0.00399(17) 0.0547(18) Uani 1 1 d . . . . .
C53 C 0.1894(4) 0.9687(2) -0.01784(19) 0.0621(19) Uani 1 1 d . . . . .
H53 H 0.1911 0.9681 -0.0417 0.074 Uiso 1 1 calc R . . . .
C54 C 0.2241(5) 0.9992(2) 0.0021(2) 0.076(2) Uani 1 1 d . . . . .
H54 H 0.2482 1.0195 -0.0082 0.091 Uiso 1 1 calc R . . . .
C55 C 0.2235(5) 1.0002(2) 0.0364(2) 0.078(2) Uani 1 1 d . . . . .
H55 H 0.2484 1.0210 0.0498 0.094 Uiso 1 1 calc R . . . .
C56 C 0.1881(4) 0.9718(2) 0.05229(19) 0.062(2) Uani 1 1 d . . . . .
C60 C 0.5815(3) 0.79377(16) 0.18510(15) 0.0406(14) Uani 1 1 d . . . . .
H60A H 0.5430 0.7784 0.1698 0.061 Uiso 1 1 calc GR . . . .
H60B H 0.6144 0.7763 0.2010 0.061 Uiso 1 1 calc GR . . . .
H60C H 0.6121 0.8082 0.1713 0.061 Uiso 1 1 calc GR . . . .
C61 C 0.6504(3) 0.88117(15) 0.22458(13) 0.0307(12) Uani 1 1 d . . . . .
C62 C 0.6322(3) 0.91915(16) 0.21305(14) 0.0345(13) Uani 1 1 d . . . . .
C63 C 0.6893(4) 0.94183(18) 0.20267(16) 0.0515(17) Uani 1 1 d . . . . .
H63 H 0.6779 0.9677 0.1946 0.062 Uiso 1 1 calc R . . . .
C64 C 0.7606(4) 0.9275(2) 0.20391(17) 0.060(2) Uani 1 1 d . . . . .
H64 H 0.7989 0.9434 0.1974 0.072 Uiso 1 1 calc R . . . .
C65 C 0.7766(3) 0.8900(2) 0.21461(17) 0.0548(18) Uani 1 1 d . . . . .
H65 H 0.8261 0.8802 0.2148 0.066 Uiso 1 1 calc R . . . .
C66 C 0.7235(3) 0.86559(17) 0.22521(15) 0.0404(14) Uani 1 1 d . . . . .
C67 C 0.5002(3) 0.88387(19) 0.28810(15) 0.0476(16) Uani 1 1 d . . . . .
H67A H 0.4586 0.8673 0.2765 0.071 Uiso 1 1 calc GR . . . .
H67B H 0.4946 0.9102 0.2782 0.071 Uiso 1 1 calc GR . . . .
H67C H 0.4989 0.8852 0.3127 0.071 Uiso 1 1 calc GR . . . .
C68 C 0.6693(3) 0.89746(19) 0.30225(16) 0.0538(18) Uani 1 1 d . . . . .
H68A H 0.7190 0.8856 0.3023 0.081 Uiso 1 1 calc GR . . . .
H68B H 0.6640 0.9032 0.3260 0.081 Uiso 1 1 calc GR . . . .
H68C H 0.6648 0.9217 0.2889 0.081 Uiso 1 1 calc GR . . . .
C69 C 0.6080(3) 0.81527(17) 0.30528(14) 0.0481(16) Uani 1 1 d . . . . .
H69A H 0.5627 0.7989 0.2988 0.072 Uiso 1 1 calc GR . . . .
H69B H 0.6177 0.8199 0.3302 0.072 Uiso 1 1 calc GR . . . .
H69C H 0.6517 0.8020 0.2990 0.072 Uiso 1 1 calc GR . . . .
C70 C 0.5277(3) 0.67730(16) 0.18957(14) 0.0365(13) Uani 1 1 d . . . . .
H70A H 0.4882 0.6909 0.1733 0.055 Uiso 1 1 calc GR . . . .
H70B H 0.5456 0.6547 0.1782 0.055 Uiso 1 1 calc GR . . . .
H70C H 0.5702 0.6951 0.1974 0.055 Uiso 1 1 calc GR . . . .
C71 C 0.5673(3) 0.59752(15) 0.26057(13) 0.0308(13) Uani 1 1 d . . . . .
C72 C 0.5241(3) 0.57394(16) 0.27886(14) 0.0354(13) Uani 1 1 d . . . . .
C73 C 0.5406(3) 0.53469(17) 0.28190(15) 0.0428(15) Uani 1 1 d . . . . .
H73 H 0.5122 0.5186 0.2943 0.051 Uiso 1 1 calc R . . . .
C74 C 0.5970(3) 0.51801(18) 0.26751(16) 0.0491(17) Uani 1 1 d . . . . .
H74 H 0.6084 0.4910 0.2707 0.059 Uiso 1 1 calc R . . . .
C75 C 0.6367(3) 0.54093(17) 0.24848(16) 0.0461(16) Uani 1 1 d . . . . .
H75 H 0.6745 0.5293 0.2379 0.055 Uiso 1 1 calc R . . . .
C76 C 0.6225(3) 0.58092(16) 0.24451(14) 0.0345(13) Uani 1 1 d . . . . .
C77 C 0.5529(4) 0.6914(2) 0.32019(17) 0.072(2) Uani 1 1 d . . . . .
H77A H 0.5143 0.7082 0.3066 0.108 Uiso 1 1 calc GR . . . .
H77B H 0.5860 0.7071 0.3376 0.108 Uiso 1 1 calc GR . . . .
H77C H 0.5280 0.6712 0.3316 0.108 Uiso 1 1 calc GR . . . .
C78 C 0.6831(4) 0.6359(2) 0.31839(17) 0.067(2) Uani 1 1 d . . . . .
H78A H 0.7171 0.6250 0.3042 0.101 Uiso 1 1 calc GR . . . .
H78B H 0.6574 0.6146 0.3281 0.101 Uiso 1 1 calc GR . . . .
H78C H 0.7126 0.6513 0.3371 0.101 Uiso 1 1 calc GR . . . .
C79 C 0.6600(4) 0.70705(18) 0.27163(18) 0.063(2) Uani 1 1 d . . . . .
H79A H 0.6223 0.7242 0.2578 0.094 Uiso 1 1 calc GR . . . .
H79B H 0.6918 0.6953 0.2568 0.094 Uiso 1 1 calc GR . . . .
H79C H 0.6918 0.7222 0.2899 0.094 Uiso 1 1 calc GR . . . .
C80 C 0.4574(3) 0.63057(15) 0.09996(13) 0.0325(12) Uani 1 1 d . . . . .
H80A H 0.4332 0.6552 0.1043 0.049 Uiso 1 1 calc GR . . . .
H80B H 0.4787 0.6331 0.0790 0.049 Uiso 1 1 calc GR . . . .
H80C H 0.4981 0.6245 0.1195 0.049 Uiso 1 1 calc GR . . . .
C81 C 0.3885(3) 0.51131(15) 0.09324(13) 0.0291(12) Uani 1 1 d . . . . .
C82 C 0.3321(3) 0.49461(16) 0.06853(14) 0.0342(13) Uani 1 1 d . . . . .
C83 C 0.2992(3) 0.45952(17) 0.07674(17) 0.0442(16) Uani 1 1 d . . . . .
H83 H 0.2606 0.4477 0.0601 0.053 Uiso 1 1 calc R . . . .
C84 C 0.3209(3) 0.44199(17) 0.10794(17) 0.0464(16) Uani 1 1 d . . . . .
H84 H 0.2975 0.4183 0.1129 0.056 Uiso 1 1 calc R . . . .
C85 C 0.3767(3) 0.45855(16) 0.13230(15) 0.0397(14) Uani 1 1 d . . . . .
H85 H 0.3916 0.4462 0.1540 0.048 Uiso 1 1 calc R . . . .
C86 C 0.4118(3) 0.49327(15) 0.12554(13) 0.0317(12) Uani 1 1 d . . . . .
C87 C 0.5221(3) 0.49104(17) 0.05714(16) 0.0467(16) Uani 1 1 d . . . . .
H87A H 0.4778 0.4808 0.0412 0.070 Uiso 1 1 calc GR . . . .
H87B H 0.5296 0.4762 0.0787 0.070 Uiso 1 1 calc GR . . . .
H87C H 0.5672 0.4886 0.0467 0.070 Uiso 1 1 calc GR . . . .
C88 C 0.4896(3) 0.57117(18) 0.02538(14) 0.0466(15) Uani 1 1 d . . . . .
H88A H 0.4477 0.5593 0.0091 0.070 Uiso 1 1 calc GR . . . .
H88B H 0.5357 0.5708 0.0155 0.070 Uiso 1 1 calc GR . . . .
H88C H 0.4768 0.5982 0.0299 0.070 Uiso 1 1 calc GR . . . .
C89 C 0.5959(3) 0.56179(19) 0.09360(16) 0.0500(17) Uani 1 1 d . . . . .
H89A H 0.6026 0.5499 0.1165 0.075 Uiso 1 1 calc GR . . . .
H89B H 0.5930 0.5902 0.0957 0.075 Uiso 1 1 calc GR . . . .
H89C H 0.6391 0.5550 0.0829 0.075 Uiso 1 1 calc GR . . . .
C90 C 0.4523(3) 0.69673(17) 0.01303(14) 0.0374(14) Uani 1 1 d . . . . .
H90A H 0.4381 0.7062 0.0343 0.056 Uiso 1 1 calc GR . . . .
H90B H 0.4907 0.7141 0.0066 0.056 Uiso 1 1 calc GR . . . .
H90C H 0.4729 0.6703 0.0166 0.056 Uiso 1 1 calc GR . . . .
C91 C 0.4436(3) 0.70288(16) -0.07529(13) 0.0322(13) Uani 1 1 d . . . . .
C92 C 0.4227(3) 0.73591(16) -0.09616(13) 0.0337(13) Uani 1 1 d . . . . .
C93 C 0.4776(3) 0.75356(19) -0.11112(15) 0.0466(16) Uani 1 1 d . . . . .
H93 H 0.4642 0.7757 -0.1254 0.056 Uiso 1 1 calc R . . . .
C94 C 0.5507(4) 0.7402(2) -0.10600(16) 0.0549(18) Uani 1 1 d . . . . .
H94 H 0.5873 0.7528 -0.1166 0.066 Uiso 1 1 calc R . . . .
C95 C 0.5705(3) 0.7083(2) -0.08531(16) 0.0516(17) Uani 1 1 d . . . . .
H95 H 0.6213 0.6991 -0.0818 0.062 Uiso 1 1 calc R . . . .
C96 C 0.5187(3) 0.68922(18) -0.06941(14) 0.0392(14) Uani 1 1 d . . . . .
C97 C 0.3506(4) 0.59615(17) -0.06294(16) 0.0529(17) Uani 1 1 d . . . . .
H97A H 0.4049 0.5908 -0.0555 0.079 Uiso 1 1 calc GR . . . .
H97B H 0.3272 0.5753 -0.0784 0.079 Uiso 1 1 calc GR . . . .
H97C H 0.3264 0.5974 -0.0428 0.079 Uiso 1 1 calc GR . . . .
C98 C 0.3750(4) 0.6393(2) -0.12707(15) 0.0575(18) Uani 1 1 d . . . . .
H98A H 0.4300 0.6349 -0.1217 0.086 Uiso 1 1 calc GR . . . .
H98B H 0.3643 0.6635 -0.1403 0.086 Uiso 1 1 calc GR . . . .
H98C H 0.3502 0.6173 -0.1406 0.086 Uiso 1 1 calc GR . . . .
C99 C 0.2339(3) 0.65353(18) -0.09838(15) 0.0447(15) Uani 1 1 d . . . . .
H99A H 0.2258 0.6782 -0.1111 0.067 Uiso 1 1 calc GR . . . .
H99B H 0.2121 0.6554 -0.0775 0.067 Uiso 1 1 calc GR . . . .
H99C H 0.2092 0.6323 -0.1129 0.067 Uiso 1 1 calc GR . . . .
C100 C 0.5315(3) 0.79859(18) 0.07276(16) 0.0524(17) Uani 1 1 d . . . . .
H10M H 0.5017 0.7797 0.0832 0.079 Uiso 1 1 calc GR . . . .
H10N H 0.5746 0.8076 0.0901 0.079 Uiso 1 1 calc GR . . . .
H10O H 0.5503 0.7861 0.0537 0.079 Uiso 1 1 calc GR . . . .
C101 C 0.5989(3) 0.86722(18) 0.03529(16) 0.0479(16) Uani 1 1 d . . . . .
C102 C 0.6179(4) 0.8479(2) 0.00660(17) 0.0554(18) Uani 1 1 d . . . . .
C103 C 0.6935(4) 0.8418(3) 0.0061(2) 0.087(3) Uani 1 1 d . . . . .
H103 H 0.7068 0.8276 -0.0126 0.104 Uiso 1 1 calc R . . . .
C104 C 0.7483(5) 0.8550(4) 0.0308(3) 0.124(4) Uani 1 1 d . . . . .
H104 H 0.7997 0.8520 0.0285 0.149 Uiso 1 1 calc R . . . .
C105 C 0.7324(5) 0.8734(3) 0.0601(3) 0.115(4) Uani 1 1 d . . . . .
H105 H 0.7724 0.8815 0.0779 0.138 Uiso 1 1 calc R . . . .
C106 C 0.6564(4) 0.8796(3) 0.0628(2) 0.083(3) Uani 1 1 d . . . . .
C110 C 0.5599(4) 0.8319(2) -0.02149(19) 0.0702(19) Uani 1 1 d . U . . .
H110 H 0.5089 0.8393 -0.0168 0.084 Uiso 1 1 calc R . . . .
C111 C 0.5646(5) 0.7867(3) -0.0216(2) 0.101(3) Uani 1 1 d . U . . .
H11A H 0.5783 0.7772 0.0021 0.152 Uiso 1 1 calc GR . . . .
H11B H 0.6033 0.7785 -0.0346 0.152 Uiso 1 1 calc GR . . . .
H11C H 0.5153 0.7759 -0.0324 0.152 Uiso 1 1 calc GR . . . .
C112 C 0.5648(5) 0.8466(3) -0.0569(2) 0.098(3) Uani 1 1 d . U . . .
H11D H 0.5676 0.8751 -0.0566 0.147 Uiso 1 1 calc GR . . . .
H11E H 0.5197 0.8382 -0.0734 0.147 Uiso 1 1 calc GR . . . .
H11F H 0.6103 0.8359 -0.0638 0.147 Uiso 1 1 calc GR . . . .
C113 C 0.6386(5) 0.8984(3) 0.0950(2) 0.097(3) Uani 1 1 d . U . . .
H113 H 0.5823 0.9004 0.0925 0.116 Uiso 1 1 calc R . . . .
C114 C 0.6691(6) 0.8728(3) 0.1265(2) 0.129(3) Uani 1 1 d . U . . .
H11G H 0.6498 0.8461 0.1222 0.194 Uiso 1 1 calc GR . . . .
H11H H 0.6523 0.8834 0.1468 0.194 Uiso 1 1 calc GR . . . .
H11I H 0.7247 0.8724 0.1306 0.194 Uiso 1 1 calc GR . . . .
C115 C 0.6718(6) 0.9390(3) 0.0996(3) 0.143(4) Uani 1 1 d . U . . .
H11J H 0.6462 0.9558 0.0809 0.215 Uiso 1 1 calc GR . . . .
H11K H 0.7261 0.9378 0.0992 0.215 Uiso 1 1 calc GR . . . .
H11L H 0.6645 0.9495 0.1218 0.215 Uiso 1 1 calc GR . . . .
C121 C 0.0347(3) 0.88251(18) 0.22632(17) 0.0499(17) Uani 1 1 d . . . . .
H121 H 0.0673 0.8874 0.2089 0.060 Uiso 1 1 calc R . . . .
C122 C -0.0111(3) 0.9197(2) 0.2294(2) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.0238 0.9414 0.2370 0.103 Uiso 1 1 calc GR . . . .
H12B H -0.0439 0.9155 0.2462 0.103 Uiso 1 1 calc GR . . . .
H12C H -0.0423 0.9260 0.2069 0.103 Uiso 1 1 calc GR . . . .
C123 C -0.0201(3) 0.8488(2) 0.2130(2) 0.067(2) Uani 1 1 d . . . . .
H12D H 0.0090 0.8247 0.2122 0.100 Uiso 1 1 calc GR . . . .
H12E H -0.0479 0.8550 0.1898 0.100 Uiso 1 1 calc GR . . . .
H12F H -0.0560 0.8452 0.2285 0.100 Uiso 1 1 calc GR . . . .
C161 C 0.2955(3) 0.86803(15) 0.30506(15) 0.0357(13) Uani 1 1 d . . . . .
H161 H 0.3126 0.8730 0.2828 0.043 Uiso 1 1 calc R . . . .
C162 C 0.3218(4) 0.90286(17) 0.32947(16) 0.0524(17) Uani 1 1 d . . . . .
H16A H 0.2981 0.9269 0.3192 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.3771 0.9053 0.3330 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.3067 0.8983 0.3517 0.079 Uiso 1 1 calc GR . . . .
C163 C 0.3341(3) 0.83102(16) 0.32063(15) 0.0427(15) Uani 1 1 d . . . . .
H16D H 0.3145 0.8086 0.3063 0.064 Uiso 1 1 calc GR . . . .
H16E H 0.3239 0.8274 0.3439 0.064 Uiso 1 1 calc GR . . . .
H16F H 0.3890 0.8332 0.3218 0.064 Uiso 1 1 calc GR . . . .
C221 C 0.0025(3) 0.71181(17) 0.26847(15) 0.0421(15) Uani 1 1 d . . . . .
H221 H 0.0525 0.7239 0.2671 0.051 Uiso 1 1 calc R . . . .
C222 C -0.0558(3) 0.72613(19) 0.23736(17) 0.0548(18) Uani 1 1 d . . . . .
H22A H -0.0407 0.7173 0.2161 0.082 Uiso 1 1 calc GR . . . .
H22B H -0.0578 0.7547 0.2376 0.082 Uiso 1 1 calc GR . . . .
H22C H -0.1059 0.7155 0.2386 0.082 Uiso 1 1 calc GR . . . .
C223 C -0.0207(4) 0.7266(2) 0.30181(18) 0.072(2) Uani 1 1 d . . . . .
H22D H 0.0183 0.7193 0.3217 0.108 Uiso 1 1 calc GR . . . .
H22E H -0.0692 0.7148 0.3041 0.108 Uiso 1 1 calc GR . . . .
H22F H -0.0260 0.7550 0.3009 0.108 Uiso 1 1 calc GR . . . .
C261 C 0.1644(3) 0.58704(16) 0.27514(15) 0.0384(14) Uani 1 1 d . . . . .
H261 H 0.2059 0.6067 0.2763 0.046 Uiso 1 1 calc R . . . .
C262 C 0.1641(4) 0.56141(17) 0.24328(17) 0.0556(18) Uani 1 1 d . . . . .
H26A H 0.2150 0.5506 0.2441 0.083 Uiso 1 1 calc GR . . . .
H26B H 0.1496 0.5772 0.2224 0.083 Uiso 1 1 calc GR . . . .
H26C H 0.1277 0.5401 0.2430 0.083 Uiso 1 1 calc GR . . . .
C263 C 0.1824(4) 0.56193(18) 0.30735(16) 0.0539(17) Uani 1 1 d . . . . .
H26D H 0.1829 0.5782 0.3277 0.081 Uiso 1 1 calc GR . . . .
H26E H 0.2323 0.5497 0.3087 0.081 Uiso 1 1 calc GR . . . .
H26F H 0.1437 0.5416 0.3064 0.081 Uiso 1 1 calc GR . . . .
C321 C 0.1092(4) 0.51659(18) 0.11639(17) 0.0525(17) Uani 1 1 d . . . . .
H321 H 0.1140 0.5370 0.0989 0.063 Uiso 1 1 calc R . . . .
C322 C 0.1873(4) 0.5125(2) 0.1409(2) 0.077(2) Uani 1 1 d . . . . .
H32A H 0.1973 0.5359 0.1553 0.116 Uiso 1 1 calc GR . . . .
H32B H 0.2271 0.5096 0.1272 0.116 Uiso 1 1 calc GR . . . .
H32C H 0.1868 0.4895 0.1555 0.116 Uiso 1 1 calc GR . . . .
C323 C 0.0872(5) 0.47825(19) 0.0973(2) 0.078(2) Uani 1 1 d . . . . .
H32D H 0.0387 0.4816 0.0813 0.117 Uiso 1 1 calc GR . . . .
H32E H 0.0822 0.4577 0.1139 0.117 Uiso 1 1 calc GR . . . .
H32F H 0.1265 0.4709 0.0844 0.117 Uiso 1 1 calc GR . . . .
C361 C -0.0958(3) 0.6118(2) 0.13966(19) 0.065(2) Uani 1 1 d . . . . .
H361 H -0.0832 0.6243 0.1186 0.078 Uiso 1 1 calc R . . . .
C362 C -0.1818(4) 0.6042(3) 0.1329(3) 0.125(4) Uani 1 1 d . . . . .
H36A H -0.1970 0.5911 0.1106 0.187 Uiso 1 1 calc GR . . . .
H36B H -0.2088 0.6291 0.1325 0.187 Uiso 1 1 calc GR . . . .
H36C H -0.1943 0.5876 0.1512 0.187 Uiso 1 1 calc GR . . . .
C363 C -0.0749(5) 0.6409(3) 0.1698(2) 0.099(3) Uani 1 1 d . . . . .
H36D H -0.0197 0.6441 0.1754 0.148 Uiso 1 1 calc GR . . . .
H36E H -0.0931 0.6309 0.1899 0.148 Uiso 1 1 calc GR . . . .
H36F H -0.0987 0.6662 0.1630 0.148 Uiso 1 1 calc GR . . . .
C421 C 0.0272(3) 0.64714(16) -0.07458(14) 0.0375(14) Uani 1 1 d . . . . .
H421 H 0.0655 0.6685 -0.0690 0.045 Uiso 1 1 calc R . . . .
C422 C 0.0568(4) 0.61136(17) -0.05251(15) 0.0535(17) Uani 1 1 d . . . . .
H42A H 0.0612 0.6178 -0.0281 0.080 Uiso 1 1 calc GR . . . .
H42B H 0.1067 0.6039 -0.0570 0.080 Uiso 1 1 calc GR . . . .
H42C H 0.0214 0.5896 -0.0584 0.080 Uiso 1 1 calc GR . . . .
C423 C 0.0212(3) 0.63636(19) -0.11310(14) 0.0487(16) Uani 1 1 d . . . . .
H42D H 0.0077 0.6596 -0.1273 0.073 Uiso 1 1 calc GR . . . .
H42E H -0.0180 0.6164 -0.1195 0.073 Uiso 1 1 calc GR . . . .
H42F H 0.0701 0.6263 -0.1168 0.073 Uiso 1 1 calc GR . . . .
C461 C -0.1464(3) 0.75323(19) -0.03987(17) 0.0508(17) Uani 1 1 d . . . . .
H461 H -0.0973 0.7678 -0.0351 0.061 Uiso 1 1 calc R . . . .
C462 C -0.1783(4) 0.7530(2) -0.00666(19) 0.068(2) Uani 1 1 d . . . . .
H46A H -0.1470 0.7361 0.0104 0.102 Uiso 1 1 calc GR . . . .
H46B H -0.2305 0.7432 -0.0115 0.102 Uiso 1 1 calc GR . . . .
H46C H -0.1778 0.7797 0.0025 0.102 Uiso 1 1 calc GR . . . .
C463 C -0.2005(4) 0.7756(2) -0.0683(2) 0.078(2) Uani 1 1 d . . . . .
H46D H -0.2039 0.8029 -0.0613 0.117 Uiso 1 1 calc GR . . . .
H46E H -0.2510 0.7637 -0.0719 0.117 Uiso 1 1 calc GR . . . .
H46F H -0.1810 0.7746 -0.0898 0.117 Uiso 1 1 calc GR . . . .
C521 C 0.1136(4) 0.9076(2) -0.02764(17) 0.0589(19) Uani 1 1 d . . . . .
H521 H 0.0947 0.8873 -0.0132 0.071 Uiso 1 1 calc R . . . .
C522 C 0.0468(4) 0.9224(2) -0.0535(2) 0.083(3) Uani 1 1 d . . . . .
H52A H 0.0074 0.9318 -0.0415 0.124 Uiso 1 1 calc GR . . . .
H52B H 0.0263 0.9013 -0.0693 0.124 Uiso 1 1 calc GR . . . .
H52C H 0.0633 0.9439 -0.0667 0.124 Uiso 1 1 calc GR . . . .
C523 C 0.1712(4) 0.8880(2) -0.04690(18) 0.075(2) Uani 1 1 d . . . . .
H52D H 0.2163 0.8800 -0.0302 0.112 Uiso 1 1 calc GR . . . .
H52E H 0.1860 0.9066 -0.0632 0.112 Uiso 1 1 calc GR . . . .
H52F H 0.1479 0.8650 -0.0594 0.112 Uiso 1 1 calc GR . . . .
C561 C 0.1892(4) 0.9753(2) 0.09051(19) 0.070(2) Uani 1 1 d . . . . .
H561 H 0.1654 0.9512 0.0980 0.083 Uiso 1 1 calc R . . . .
C562 C 0.1423(6) 1.0106(2) 0.0985(2) 0.119(4) Uani 1 1 d . . . . .
H56A H 0.0882 1.0044 0.0923 0.179 Uiso 1 1 calc GR . . . .
H56B H 0.1535 1.0332 0.0850 0.179 Uiso 1 1 calc GR . . . .
H56C H 0.1556 1.0167 0.1231 0.179 Uiso 1 1 calc GR . . . .
C563 C 0.2716(5) 0.9778(2) 0.1112(2) 0.093(3) Uani 1 1 d . . . . .
H56D H 0.3040 0.9599 0.1012 0.139 Uiso 1 1 calc GR . . . .
H56E H 0.2724 0.9705 0.1352 0.139 Uiso 1 1 calc GR . . . .
H56F H 0.2904 1.0045 0.1103 0.139 Uiso 1 1 calc GR . . . .
C621 C 0.5536(3) 0.93734(17) 0.21115(16) 0.0456(15) Uani 1 1 d . . . . .
H621 H 0.5201 0.9172 0.2188 0.055 Uiso 1 1 calc R . . . .
C622 C 0.5564(4) 0.9725(2) 0.23514(19) 0.072(2) Uani 1 1 d . . . . .
H62A H 0.5759 0.9643 0.2589 0.108 Uiso 1 1 calc GR . . . .
H62B H 0.5053 0.9833 0.2334 0.108 Uiso 1 1 calc GR . . . .
H62C H 0.5900 0.9924 0.2285 0.108 Uiso 1 1 calc GR . . . .
C623 C 0.5179(4) 0.94944(19) 0.17454(18) 0.0619(19) Uani 1 1 d . . . . .
H62D H 0.4647 0.9567 0.1736 0.093 Uiso 1 1 calc GR . . . .
H62E H 0.5204 0.9276 0.1588 0.093 Uiso 1 1 calc GR . . . .
H62F H 0.5455 0.9718 0.1677 0.093 Uiso 1 1 calc GR . . . .
C661 C 0.7457(3) 0.82449(18) 0.23718(17) 0.0487(16) Uani 1 1 d . . . . .
H661 H 0.6992 0.8109 0.2414 0.058 Uiso 1 1 calc R . . . .
C662 C 0.8045(3) 0.8247(2) 0.27135(19) 0.075(2) Uani 1 1 d . . . . .
H66A H 0.7816 0.8363 0.2896 0.112 Uiso 1 1 calc GR . . . .
H66B H 0.8488 0.8401 0.2684 0.112 Uiso 1 1 calc GR . . . .
H66C H 0.8202 0.7979 0.2777 0.112 Uiso 1 1 calc GR . . . .
C663 C 0.7774(3) 0.8011(2) 0.2099(2) 0.065(2) Uani 1 1 d . . . . .
H66D H 0.7442 0.8045 0.1874 0.098 Uiso 1 1 calc GR . . . .
H66E H 0.7798 0.7734 0.2161 0.098 Uiso 1 1 calc GR . . . .
H66F H 0.8285 0.8104 0.2088 0.098 Uiso 1 1 calc GR . . . .
C721 C 0.4621(3) 0.58986(18) 0.29603(15) 0.0421(14) Uani 1 1 d . . . . .
H721 H 0.4564 0.6182 0.2901 0.051 Uiso 1 1 calc R . . . .
C722 C 0.3851(3) 0.57001(19) 0.28160(18) 0.0567(18) Uani 1 1 d . . . . .
H72A H 0.3756 0.5707 0.2564 0.085 Uiso 1 1 calc GR . . . .
H72B H 0.3444 0.5839 0.2899 0.085 Uiso 1 1 calc GR . . . .
H72C H 0.3865 0.5428 0.2894 0.085 Uiso 1 1 calc GR . . . .
C723 C 0.4816(4) 0.5868(2) 0.33547(16) 0.068(2) Uani 1 1 d . . . . .
H72D H 0.5286 0.6011 0.3441 0.103 Uiso 1 1 calc GR . . . .
H72E H 0.4884 0.5593 0.3422 0.103 Uiso 1 1 calc GR . . . .
H72F H 0.4402 0.5980 0.3453 0.103 Uiso 1 1 calc GR . . . .
C761 C 0.6659(3) 0.60444(18) 0.22204(16) 0.0440(15) Uani 1 1 d . . . . .
H761 H 0.6511 0.6325 0.2233 0.053 Uiso 1 1 calc R . . . .
C762 C 0.6447(3) 0.59129(19) 0.18427(16) 0.0524(17) Uani 1 1 d . . . . .
H76A H 0.5894 0.5904 0.1772 0.079 Uiso 1 1 calc GR . . . .
H76B H 0.6658 0.5653 0.1819 0.079 Uiso 1 1 calc GR . . . .
H76C H 0.6656 0.6098 0.1696 0.079 Uiso 1 1 calc GR . . . .
C763 C 0.7526(3) 0.6014(2) 0.2342(2) 0.072(2) Uani 1 1 d . . . . .
H76D H 0.7662 0.6095 0.2584 0.108 Uiso 1 1 calc GR . . . .
H76E H 0.7780 0.6184 0.2200 0.108 Uiso 1 1 calc GR . . . .
H76F H 0.7687 0.5743 0.2320 0.108 Uiso 1 1 calc GR . . . .
C821 C 0.3040(3) 0.51304(17) 0.03298(15) 0.0419(15) Uani 1 1 d . . . . .
H821 H 0.3322 0.5380 0.0318 0.050 Uiso 1 1 calc R . . . .
C822 C 0.3192(4) 0.4858(2) 0.00354(16) 0.0620(19) Uani 1 1 d . . . . .
H82A H 0.3740 0.4829 0.0051 0.093 Uiso 1 1 calc GR . . . .
H82B H 0.2967 0.4973 -0.0188 0.093 Uiso 1 1 calc GR . . . .
H82C H 0.2964 0.4602 0.0058 0.093 Uiso 1 1 calc GR . . . .
C823 C 0.2190(3) 0.5224(2) 0.02764(17) 0.0568(18) Uani 1 1 d . . . . .
H82D H 0.2087 0.5372 0.0475 0.085 Uiso 1 1 calc GR . . . .
H82E H 0.1899 0.4981 0.0254 0.085 Uiso 1 1 calc GR . . . .
H82F H 0.2042 0.5380 0.0067 0.085 Uiso 1 1 calc GR . . . .
C861 C 0.4732(3) 0.50979(17) 0.15358(14) 0.0370(13) Uani 1 1 d . . . . .
H861 H 0.4893 0.5355 0.1454 0.044 Uiso 1 1 calc R . . . .
C862 C 0.5430(3) 0.4834(2) 0.16119(16) 0.0554(18) Uani 1 1 d . . . . .
H86A H 0.5618 0.4787 0.1399 0.083 Uiso 1 1 calc GR . . . .
H86B H 0.5293 0.4585 0.1706 0.083 Uiso 1 1 calc GR . . . .
H86C H 0.5827 0.4962 0.1780 0.083 Uiso 1 1 calc GR . . . .
C863 C 0.4433(3) 0.51709(18) 0.18677(15) 0.0482(16) Uani 1 1 d . . . . .
H86D H 0.3936 0.5297 0.1812 0.072 Uiso 1 1 calc GR . . . .
H86E H 0.4788 0.5340 0.2021 0.072 Uiso 1 1 calc GR . . . .
H86F H 0.4386 0.4922 0.1983 0.072 Uiso 1 1 calc GR . . . .
C921 C 0.3420(3) 0.75240(17) -0.10386(14) 0.0401(14) Uani 1 1 d . . . . .
H921 H 0.3110 0.7369 -0.0902 0.048 Uiso 1 1 calc R . . . .
C922 C 0.3052(4) 0.7479(2) -0.14205(16) 0.0603(19) Uani 1 1 d . . . . .
H92A H 0.3020 0.7202 -0.1482 0.090 Uiso 1 1 calc GR . . . .
H92B H 0.3360 0.7616 -0.1563 0.090 Uiso 1 1 calc GR . . . .
H92C H 0.2541 0.7592 -0.1461 0.090 Uiso 1 1 calc GR . . . .
C923 C 0.3395(4) 0.79503(18) -0.09268(17) 0.0589(18) Uani 1 1 d . . . . .
H92D H 0.3682 0.7979 -0.0691 0.088 Uiso 1 1 calc GR . . . .
H92E H 0.2867 0.8029 -0.0935 0.088 Uiso 1 1 calc GR . . . .
H92F H 0.3621 0.8116 -0.1082 0.088 Uiso 1 1 calc GR . . . .
C961 C 0.5452(3) 0.65378(18) -0.04688(16) 0.0465(16) Uani 1 1 d . . . . .
H961 H 0.5021 0.6452 -0.0359 0.056 Uiso 1 1 calc R . . . .
C962 C 0.6124(3) 0.6637(2) -0.01800(18) 0.067(2) Uani 1 1 d . . . . .
H96A H 0.6206 0.6423 -0.0012 0.101 Uiso 1 1 calc GR . . . .
H96B H 0.6016 0.6878 -0.0065 0.101 Uiso 1 1 calc GR . . . .
H96C H 0.6581 0.6673 -0.0278 0.101 Uiso 1 1 calc GR . . . .
C963 C 0.5669(4) 0.6199(2) -0.0674(2) 0.078(2) Uani 1 1 d . . . . .
H96D H 0.5224 0.6111 -0.0840 0.117 Uiso 1 1 calc GR . . . .
H96E H 0.5858 0.5984 -0.0517 0.117 Uiso 1 1 calc GR . . . .
H96F H 0.6067 0.6281 -0.0797 0.117 Uiso 1 1 calc GR . . . .
C11A C 0.6362(11) 0.6972(6) 0.1007(5) 0.113(7) Uiso 0.5 1 d D . P . .
H11M H 0.6274 0.6697 0.0942 0.169 Uiso 0.5 1 calc GR . P . .
H11N H 0.5910 0.7125 0.0912 0.169 Uiso 0.5 1 calc GR . P . .
H11O H 0.6469 0.6994 0.1259 0.169 Uiso 0.5 1 calc GR . P . .
C12A C 0.6982(14) 0.7112(7) 0.0876(7) 0.152(9) Uiso 0.5 1 d D . P . .
H12G H 0.7246 0.6887 0.0797 0.182 Uiso 0.5 1 calc R . P . .
H12H H 0.6785 0.7275 0.0672 0.182 Uiso 0.5 1 calc R . P . .
C13A C 0.7475(11) 0.7315(6) 0.1086(5) 0.109(6) Uiso 0.5 1 d D . P . .
H13A H 0.7639 0.7141 0.1286 0.131 Uiso 0.5 1 calc R . P . .
H13B H 0.7173 0.7524 0.1169 0.131 Uiso 0.5 1 calc R . P . .
C14A C 0.8200(12) 0.7518(6) 0.1036(6) 0.122(7) Uiso 0.5 1 d D . P . .
H14A H 0.8416 0.7315 0.0905 0.146 Uiso 0.5 1 calc R . P . .
H14B H 0.7986 0.7714 0.0859 0.146 Uiso 0.5 1 calc R . P . .
C15A C 0.8793(15) 0.7690(8) 0.1176(7) 0.171(11) Uiso 0.5 1 d D . P . .
H15A H 0.8956 0.7506 0.1369 0.205 Uiso 0.5 1 calc R . P . .
H15B H 0.8556 0.7907 0.1283 0.205 Uiso 0.5 1 calc R . P . .
C16A C 0.9455(12) 0.7854(6) 0.1174(5) 0.120(7) Uiso 0.5 1 d D . P . .
H16G H 0.9819 0.7773 0.1379 0.179 Uiso 0.5 1 calc GR . P . .
H16H H 0.9399 0.8139 0.1175 0.179 Uiso 0.5 1 calc GR . P . .
H16I H 0.9639 0.7774 0.0967 0.179 Uiso 0.5 1 calc GR . P . .
Cl1 Cl 0.8282(6) 0.4534(3) 0.1023(3) 0.089(3) Uiso 0.25 1 d D . P C 2
Cl2 Cl 0.7356(4) 0.4824(2) 0.1444(2) 0.067(2) Uiso 0.25 1 d D . P C 2
C1 C 0.769(2) 0.4893(12) 0.1135(10) 0.129(16) Uiso 0.25 1 d D . P C 2
H1C H 0.7978 0.5140 0.1169 0.155 Uiso 0.25 1 calc R . P C 2
H1D H 0.7265 0.4933 0.0936 0.155 Uiso 0.25 1 calc R . P C 2
Cl1A Cl 0.8538(5) 0.4512(3) 0.1150(2) 0.070(2) Uiso 0.25 1 d D . P D 1
Cl2A Cl 0.7614(6) 0.4929(3) 0.1638(3) 0.103(3) Uiso 0.25 1 d D . P D 1
C1C C 0.8119(18) 0.4902(9) 0.1316(8) 0.079(10) Uiso 0.25 1 d D . P D 1
H1CA H 0.8537 0.5091 0.1383 0.095 Uiso 0.25 1 calc R . P D 1
H1CB H 0.7780 0.5017 0.1114 0.095 Uiso 0.25 1 calc R . P D 1
C21A C 0.8477(11) 1.0074(6) 0.1264(5) 0.117(7) Uiso 0.5 1 d D . P . .
H21A H 0.8964 1.0211 0.1293 0.175 Uiso 0.5 1 calc GR . P . .
H21B H 0.8379 0.9941 0.1041 0.175 Uiso 0.5 1 calc GR . P . .
H21C H 0.8495 0.9882 0.1449 0.175 Uiso 0.5 1 calc GR . P . .
C22A C 0.8018(10) 1.0287(5) 0.1274(5) 0.092(5) Uiso 0.5 1 d D . P . .
H22G H 0.7744 1.0297 0.1032 0.110 Uiso 0.5 1 calc R . P . .
H22H H 0.8294 1.0538 0.1312 0.110 Uiso 0.5 1 calc R . P . .
C24A C 0.6950(9) 1.0532(5) 0.1299(4) 0.079(5) Uiso 0.5 1 d D . P . .
H24A H 0.6738 1.0408 0.1075 0.095 Uiso 0.5 1 calc R . P . .
H24B H 0.7159 1.0787 0.1244 0.095 Uiso 0.5 1 calc R . P . .
C23A C 0.7518(8) 1.0325(4) 0.1435(4) 0.063(4) Uiso 0.5 1 d D . P . .
H23A H 0.7740 1.0441 0.1661 0.075 Uiso 0.5 1 calc R . P . .
H23B H 0.7330 1.0062 0.1480 0.075 Uiso 0.5 1 calc R . P . .
C25A C 0.6354(12) 1.0615(7) 0.1446(6) 0.134(8) Uiso 0.5 1 d D . P . .
H25A H 0.6583 1.0774 0.1648 0.160 Uiso 0.5 1 calc R . P . .
H25B H 0.6238 1.0360 0.1542 0.160 Uiso 0.5 1 calc R . P . .
C26A C 0.5560(16) 1.0800(9) 0.1334(8) 0.220(14) Uiso 0.5 1 d D . P . .
H26G H 0.5403 1.0919 0.1535 0.331 Uiso 0.5 1 calc GR . P . .
H26H H 0.5195 1.0598 0.1238 0.331 Uiso 0.5 1 calc GR . P . .
H26I H 0.5580 1.1001 0.1160 0.331 Uiso 0.5 1 calc GR . P . .
C1A C 0.3382(8) 0.7699(4) 0.1328(5) 0.129(8) Uiso 0.5 1 d . . P E 2
H1A H 0.3742 0.7883 0.1441 0.155 Uiso 0.5 1 calc R . P E 2
C2A C 0.2976(9) 0.7469(5) 0.1519(3) 0.119(7) Uiso 0.5 1 d G . P E 2
H2A H 0.3058 0.7495 0.1762 0.143 Uiso 0.5 1 calc R . P E 2
C3A C 0.2450(9) 0.7201(5) 0.1353(4) 0.148(9) Uiso 0.5 1 d G . P E 2
H3A H 0.2172 0.7043 0.1483 0.178 Uiso 0.5 1 calc R . P E 2
C4A C 0.2330(7) 0.7162(4) 0.0997(4) 0.155(10) Uiso 0.5 1 d G . P E 2
H4A H 0.1970 0.6979 0.0884 0.186 Uiso 0.5 1 calc R . P E 2
C5A C 0.2736(9) 0.7393(5) 0.0807(3) 0.087(5) Uiso 0.5 1 d G . P E 2
H5A H 0.2654 0.7366 0.0563 0.105 Uiso 0.5 1 calc R . P E 2
C6A C 0.3262(9) 0.7661(4) 0.0972(4) 0.213(15) Uiso 0.5 1 d G . P E 2
H6A H 0.3540 0.7818 0.0842 0.256 Uiso 0.5 1 calc R . P E 2
C1B C 0.3564(7) 0.7529(4) 0.1485(4) 0.095(6) Uiso 0.5 1 d . . P F 1
H1B H 0.3818 0.7668 0.1681 0.114 Uiso 0.5 1 calc R . P F 1
C2B C 0.3076(8) 0.7225(4) 0.1524(3) 0.091(6) Uiso 0.5 1 d G . P F 1
H2B H 0.2996 0.7156 0.1748 0.109 Uiso 0.5 1 calc R . P F 1
C3B C 0.2704(8) 0.7020(4) 0.1238(4) 0.124(8) Uiso 0.5 1 d G . P F 1
H3B H 0.2371 0.6812 0.1265 0.149 Uiso 0.5 1 calc R . P F 1
C4B C 0.2821(9) 0.7120(5) 0.0911(3) 0.122(8) Uiso 0.5 1 d G . P F 1
H4B H 0.2567 0.6981 0.0715 0.146 Uiso 0.5 1 calc R . P F 1
C5B C 0.3309(10) 0.7424(6) 0.0872(3) 0.179(12) Uiso 0.5 1 d G . P F 1
H5B H 0.3389 0.7492 0.0648 0.215 Uiso 0.5 1 calc R . P F 1
C6B C 0.3680(9) 0.7629(4) 0.1158(5) 0.168(11) Uiso 0.5 1 d G . P F 1
H6B H 0.4014 0.7836 0.1131 0.201 Uiso 0.5 1 calc R . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu11 2.7221(9) . ?
Cu1 Cu12 2.6435(8) . ?
Cu1 O1 1.842(3) . ?
Cu1 O10 1.839(4) . ?
Cu2 Cu13 2.7080(8) . ?
Cu2 Cu14 2.6716(8) . ?
Cu2 O2 1.825(3) . ?
Cu2 O3 1.835(3) . ?
Cu3 Cu15 2.7115(8) . ?
Cu3 Cu16 2.6826(8) . ?
Cu3 O4 1.839(3) . ?
Cu3 O5 1.835(3) . ?
Cu4 Cu17 2.6542(8) . ?
Cu4 Cu18 2.7167(9) . ?
Cu4 O6 1.827(3) . ?
Cu4 O7 1.823(3) . ?
Cu5 Cu19 2.6632(9) . ?
Cu5 Cu20 2.7031(9) . ?
Cu5 O8 1.836(3) . ?
Cu5 O9 1.835(4) . ?
Cu6 Cu11 2.6490(9) . ?
Cu6 Cu12 2.7464(9) . ?
Cu6 O11 1.841(3) . ?
Cu6 O20 1.835(3) . ?
Cu7 Cu13 2.6564(8) . ?
Cu7 Cu14 2.7048(8) . ?
Cu7 O12 1.833(3) . ?
Cu7 O13 1.834(3) . ?
Cu8 Cu15 2.6799(8) . ?
Cu8 Cu16 2.6950(8) . ?
Cu8 O14 1.846(3) . ?
Cu8 O15 1.843(3) . ?
Cu9 Cu17 2.7080(9) . ?
Cu9 Cu18 2.6598(8) . ?
Cu9 O16 1.826(3) . ?
Cu9 O17 1.840(3) . ?
Cu10 Cu19 2.7247(8) . ?
Cu10 Cu20 2.6579(9) . ?
Cu10 O18 1.843(3) . ?
Cu10 O19 1.832(3) . ?
Cu11 Cu20 2.6083(9) . ?
Cu11 O10 1.843(4) . ?
Cu11 O20 1.850(3) . ?
Cu12 Cu13 2.6564(9) . ?
Cu12 O1 1.855(3) . ?
Cu12 O11 1.843(3) . ?
Cu13 O2 1.844(3) . ?
Cu13 O12 1.847(3) . ?
Cu14 Cu15 2.6526(8) . ?
Cu14 O3 1.854(3) . ?
Cu14 O13 1.851(3) . ?
Cu15 O4 1.851(3) . ?
Cu15 O14 1.863(3) . ?
Cu16 Cu17 2.6216(8) . ?
Cu16 O5 1.870(3) . ?
Cu16 O15 1.860(3) . ?
Cu17 O6 1.852(3) . ?
Cu17 O16 1.845(3) . ?
Cu18 Cu19 2.6508(9) . ?
Cu18 O7 1.844(3) . ?
Cu18 O17 1.855(3) . ?
Cu19 O8 1.869(3) . ?
Cu19 O18 1.851(3) . ?
Cu20 O9 1.838(3) . ?
Cu20 O19 1.837(3) . ?
Si1 O1 1.636(4) . ?
Si1 O2 1.637(3) . ?
Si1 N1 1.716(4) . ?
Si1 C10 1.845(5) . ?
Si2 O3 1.644(3) . ?
Si2 O4 1.636(3) . ?
Si2 N2 1.722(4) . ?
Si2 C20 1.863(5) . ?
Si3 O5 1.629(3) . ?
Si3 O6 1.633(4) . ?
Si3 N3 1.729(4) . ?
Si3 C30 1.865(6) . ?
Si4 O7 1.636(4) . ?
Si4 O8 1.635(4) . ?
Si4 N4 1.728(4) . ?
Si4 C40 1.864(6) . ?
Si5 O9 1.630(4) . ?
Si5 O10 1.629(4) . ?
Si5 N5 1.719(5) . ?
Si5 C50 1.859(6) . ?
Si6 O11 1.635(3) . ?
Si6 O12 1.642(4) . ?
Si6 N6 1.718(4) . ?
Si6 C60 1.852(5) . ?
Si7 O13 1.635(3) . ?
Si7 O14 1.629(3) . ?
Si7 N7 1.721(4) . ?
Si7 C70 1.852(5) . ?
Si8 O15 1.633(3) . ?
Si8 O16 1.637(3) . ?
Si8 N8 1.722(4) . ?
Si8 C80 1.858(5) . ?
Si9 O17 1.634(3) . ?
Si9 O18 1.639(3) . ?
Si9 N9 1.718(4) . ?
Si9 C90 1.865(5) . ?
Si10 O19 1.638(4) . ?
Si10 O20 1.637(4) . ?
Si10 N10 1.717(5) . ?
Si10 C100 1.856(6) . ?
Si11 N1 1.756(4) . ?
Si11 C17 1.866(6) . ?
Si11 C18 1.873(6) . ?
Si11 C19 1.866(6) . ?
Si12 N2 1.763(4) . ?
Si12 C27 1.861(6) . ?
Si12 C28 1.850(6) . ?
Si12 C29 1.856(6) . ?
Si13 N3 1.750(4) . ?
Si13 C37 1.861(7) . ?
Si13 C38 1.863(7) . ?
Si13 C39 1.846(7) . ?
Si14 N4 1.752(4) . ?
Si14 C47 1.865(6) . ?
Si14 C48 1.862(5) . ?
Si14 C49 1.871(6) . ?
Si15 C57 1.92(3) . ?
Si15 C58 1.86(3) . ?
Si15 C59 1.89(3) . ?
Si15 N5 1.82(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
Si5A C57A 1.895(17) . ?
Si5A C58A 1.898(18) . ?
Si5A C59A 1.875(18) . ?
Si5A N5 1.718(12) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?
Si16 N6 1.761(4) . ?
Si16 C67 1.865(6) . ?
Si16 C68 1.877(6) . ?
Si16 C69 1.859(6) . ?
Si17 N7 1.760(4) . ?
Si17 C77 1.868(7) . ?
Si17 C78 1.875(6) . ?
Si17 C79 1.858(7) . ?
Si18 N8 1.759(4) . ?
Si18 C87 1.856(6) . ?
Si18 C88 1.853(6) . ?
Si18 C89 1.873(5) . ?
Si19 N9 1.760(4) . ?
Si19 C97 1.855(6) . ?
Si19 C98 1.872(6) . ?
Si19 C99 1.873(5) . ?
Si20 C107 1.89(3) . ?
Si20 C108 1.82(3) . ?
Si20 C109 1.90(2) . ?
Si20 N10 1.848(16) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
Si2A C07A 1.865(16) . ?
Si2A C08A 1.853(16) . ?
Si2A C09A 1.907(16) . ?
Si2A N10 1.738(10) . ?
C07A H07A 0.9800 . ?
C07A H07B 0.9800 . ?
C07A H07C 0.9800 . ?
C08A H08A 0.9800 . ?
C08A H08B 0.9800 . ?
C08A H08C 0.9800 . ?
C09A H09A 0.9800 . ?
C09A H09B 0.9800 . ?
C09A H09C 0.9800 . ?
N1 C11 1.458(6) . ?
N2 C21 1.467(6) . ?
N3 C31 1.456(7) . ?
N4 C41 1.463(6) . ?
N5 C51 1.470(8) . ?
N6 C61 1.461(6) . ?
N7 C71 1.457(6) . ?
N8 C81 1.462(6) . ?
N9 C91 1.462(6) . ?
N10 C101 1.447(7) . ?
C10 H10J 0.9800 . ?
C10 H10K 0.9800 . ?
C10 H10L 0.9800 . ?
C11 C12 1.402(7) . ?
C11 C16 1.407(7) . ?
C12 C13 1.396(9) . ?
C12 C121 1.514(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(8) . ?
C16 C161 1.507(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.407(7) . ?
C21 C26 1.405(7) . ?
C22 C23 1.378(7) . ?
C22 C221 1.513(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(7) . ?
C26 C261 1.513(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.399(9) . ?
C31 C36 1.420(9) . ?
C32 C33 1.402(9) . ?
C32 C321 1.495(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.430(10) . ?
C36 C361 1.506(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.403(7) . ?
C41 C46 1.407(7) . ?
C42 C43 1.404(8) . ?
C42 C421 1.508(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.348(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.403(8) . ?
C46 C461 1.512(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.429(9) . ?
C51 C56 1.405(9) . ?
C52 C53 1.380(9) . ?
C52 C521 1.513(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.358(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(10) . ?
C56 C561 1.513(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.397(7) . ?
C61 C66 1.412(7) . ?
C62 C63 1.408(8) . ?
C62 C621 1.532(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.365(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.393(8) . ?
C66 C661 1.515(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.412(8) . ?
C71 C76 1.396(7) . ?
C72 C73 1.378(7) . ?
C72 C721 1.513(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(8) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.398(8) . ?
C76 C761 1.520(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.390(7) . ?
C81 C86 1.409(7) . ?
C82 C83 1.406(8) . ?
C82 C821 1.536(8) . ?
C83 H83 0.9500 . ?
C83 C84 1.361(8) . ?
C84 H84 0.9500 . ?
C84 C85 1.373(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.396(7) . ?
C86 C861 1.516(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.409(7) . ?
C91 C96 1.404(7) . ?
C92 C93 1.384(7) . ?
C92 C921 1.530(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.368(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.370(8) . ?
C95 H95 0.9500 . ?
C95 C96 1.383(8) . ?
C96 C961 1.528(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10M 0.9800 . ?
C100 H10N 0.9800 . ?
C100 H10O 0.9800 . ?
C101 C102 1.410(8) . ?
C101 C106 1.415(9) . ?
C102 C103 1.378(9) . ?
C102 C110 1.475(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.329(11) . ?
C104 H104 0.9500 . ?
C104 C105 1.394(13) . ?
C105 H105 0.9500 . ?
C105 C106 1.406(11) . ?
C106 C113 1.514(11) . ?
C110 H110 1.0000 . ?
C110 C111 1.554(10) . ?
C110 C112 1.506(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H113 1.0000 . ?
C113 C114 1.538(12) . ?
C113 C115 1.508(11) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.534(8) . ?
C121 C123 1.543(8) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C161 H161 1.0000 . ?
C161 C162 1.551(7) . ?
C161 C163 1.518(7) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C221 H221 1.0000 . ?
C221 C222 1.535(8) . ?
C221 C223 1.542(8) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C261 H261 1.0000 . ?
C261 C262 1.536(8) . ?
C261 C263 1.521(8) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C321 H321 1.0000 . ?
C321 C322 1.551(8) . ?
C321 C323 1.530(8) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C361 H361 1.0000 . ?
C361 C362 1.538(9) . ?
C361 C363 1.543(10) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C421 H421 1.0000 . ?
C421 C422 1.540(7) . ?
C421 C423 1.551(7) . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C423 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C461 H461 1.0000 . ?
C461 C462 1.531(9) . ?
C461 C463 1.543(8) . ?
C462 H46A 0.9800 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C463 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C521 H521 1.0000 . ?
C521 C522 1.509(8) . ?
C521 C523 1.550(10) . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C561 H561 1.0000 . ?
C561 C562 1.541(10) . ?
C561 C563 1.550(10) . ?
C562 H56A 0.9800 . ?
C562 H56B 0.9800 . ?
C562 H56C 0.9800 . ?
C563 H56D 0.9800 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C621 H621 1.0000 . ?
C621 C622 1.528(8) . ?
C621 C623 1.525(8) . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C661 H661 1.0000 . ?
C661 C662 1.547(8) . ?
C661 C663 1.539(9) . ?
C662 H66A 0.9800 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C663 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C721 H721 1.0000 . ?
C721 C722 1.549(8) . ?
C721 C723 1.536(8) . ?
C722 H72A 0.9800 . ?
C722 H72B 0.9800 . ?
C722 H72C 0.9800 . ?
C723 H72D 0.9800 . ?
C723 H72E 0.9800 . ?
C723 H72F 0.9800 . ?
C761 H761 1.0000 . ?
C761 C762 1.537(8) . ?
C761 C763 1.543(7) . ?
C762 H76A 0.9800 . ?
C762 H76B 0.9800 . ?
C762 H76C 0.9800 . ?
C763 H76D 0.9800 . ?
C763 H76E 0.9800 . ?
C763 H76F 0.9800 . ?
C821 H821 1.0000 . ?
C821 C822 1.556(8) . ?
C821 C823 1.533(7) . ?
C822 H82A 0.9800 . ?
C822 H82B 0.9800 . ?
C822 H82C 0.9800 . ?
C823 H82D 0.9800 . ?
C823 H82E 0.9800 . ?
C823 H82F 0.9800 . ?
C861 H861 1.0000 . ?
C861 C862 1.528(8) . ?
C861 C863 1.531(8) . ?
C862 H86A 0.9800 . ?
C862 H86B 0.9800 . ?
C862 H86C 0.9800 . ?
C863 H86D 0.9800 . ?
C863 H86E 0.9800 . ?
C863 H86F 0.9800 . ?
C921 H921 1.0000 . ?
C921 C922 1.536(8) . ?
C921 C923 1.530(8) . ?
C922 H92A 0.9800 . ?
C922 H92B 0.9800 . ?
C922 H92C 0.9800 . ?
C923 H92D 0.9800 . ?
C923 H92E 0.9800 . ?
C923 H92F 0.9800 . ?
C961 H961 1.0000 . ?
C961 C962 1.533(8) . ?
C961 C963 1.511(9) . ?
C962 H96A 0.9800 . ?
C962 H96B 0.9800 . ?
C962 H96C 0.9800 . ?
C963 H96D 0.9800 . ?
C963 H96E 0.9800 . ?
C963 H96F 0.9800 . ?
C11A H11M 0.9800 . ?
C11A H11N 0.9800 . ?
C11A H11O 0.9800 . ?
C11A C12A 1.40(2) . ?
C12A H12G 0.9900 . ?
C12A H12H 0.9900 . ?
C12A C13A 1.29(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.52(2) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14A C15A 1.25(2) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.32(2) . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C16A H16I 0.9800 . ?
Cl1 C1 1.74(3) . ?
Cl2 C1 1.48(3) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
Cl1A C1C 1.72(3) . ?
Cl2A C1C 1.70(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21A C22A 1.11(2) . ?
C22A H22G 0.9900 . ?
C22A H22H 0.9900 . ?
C22A C23A 1.205(19) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C23A 1.276(16) . ?
C24A C25A 1.34(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.54(3) . ?
C26A H26G 0.9800 . ?
C26A H26H 0.9800 . ?
C26A H26I 0.9800 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu12 Cu1 Cu11 88.19(3) . . ?
O1 Cu1 Cu11 132.74(10) . . ?
O1 Cu1 Cu12 44.56(10) . . ?
O10 Cu1 Cu11 42.38(11) . . ?
O10 Cu1 Cu12 130.56(11) . . ?
O10 Cu1 O1 175.12(15) . . ?
Cu14 Cu2 Cu13 88.34(2) . . ?
O2 Cu2 Cu13 42.69(9) . . ?
O2 Cu2 Cu14 130.84(10) . . ?
O2 Cu2 O3 174.68(14) . . ?
O3 Cu2 Cu13 132.00(10) . . ?
O3 Cu2 Cu14 43.87(10) . . ?
Cu16 Cu3 Cu15 87.72(2) . . ?
O4 Cu3 Cu15 42.87(10) . . ?
O4 Cu3 Cu16 130.58(10) . . ?
O5 Cu3 Cu15 131.82(10) . . ?
O5 Cu3 Cu16 44.14(10) . . ?
O5 Cu3 O4 174.66(14) . . ?
Cu17 Cu4 Cu18 87.88(3) . . ?
O6 Cu4 Cu17 44.21(10) . . ?
O6 Cu4 Cu18 132.00(11) . . ?
O7 Cu4 Cu17 130.36(10) . . ?
O7 Cu4 Cu18 42.49(10) . . ?
O7 Cu4 O6 174.29(15) . . ?
Cu19 Cu5 Cu20 87.79(3) . . ?
O8 Cu5 Cu19 44.55(10) . . ?
O8 Cu5 Cu20 132.34(10) . . ?
O9 Cu5 Cu19 130.44(11) . . ?
O9 Cu5 Cu20 42.65(11) . . ?
O9 Cu5 O8 174.99(15) . . ?
Cu11 Cu6 Cu12 87.57(3) . . ?
O11 Cu6 Cu11 129.37(10) . . ?
O11 Cu6 Cu12 41.82(10) . . ?
O20 Cu6 Cu11 44.28(11) . . ?
O20 Cu6 Cu12 131.84(11) . . ?
O20 Cu6 O11 173.63(15) . . ?
Cu13 Cu7 Cu14 88.72(2) . . ?
O12 Cu7 Cu13 44.00(10) . . ?
O12 Cu7 Cu14 132.45(10) . . ?
O12 Cu7 O13 175.39(15) . . ?
O13 Cu7 Cu13 131.58(10) . . ?
O13 Cu7 Cu14 43.01(10) . . ?
Cu15 Cu8 Cu16 88.12(2) . . ?
O14 Cu8 Cu15 43.98(10) . . ?
O14 Cu8 Cu16 132.03(10) . . ?
O15 Cu8 Cu15 131.64(10) . . ?
O15 Cu8 Cu16 43.55(9) . . ?
O15 Cu8 O14 175.55(14) . . ?
Cu18 Cu9 Cu17 87.95(2) . . ?
O16 Cu9 Cu17 42.75(10) . . ?
O16 Cu9 Cu18 130.65(10) . . ?
O16 Cu9 O17 174.80(14) . . ?
O17 Cu9 Cu17 132.10(10) . . ?
O17 Cu9 Cu18 44.17(10) . . ?
Cu20 Cu10 Cu19 87.45(3) . . ?
O18 Cu10 Cu19 42.59(10) . . ?
O18 Cu10 Cu20 130.04(10) . . ?
O19 Cu10 Cu19 131.11(11) . . ?
O19 Cu10 Cu20 43.66(11) . . ?
O19 Cu10 O18 173.66(15) . . ?
Cu6 Cu11 Cu1 92.31(3) . . ?
Cu20 Cu11 Cu1 124.61(3) . . ?
Cu20 Cu11 Cu6 125.22(3) . . ?
O10 Cu11 Cu1 42.27(11) . . ?
O10 Cu11 Cu6 134.57(11) . . ?
O10 Cu11 Cu20 90.66(11) . . ?
O10 Cu11 O20 177.28(17) . . ?
O20 Cu11 Cu1 136.07(11) . . ?
O20 Cu11 Cu6 43.81(11) . . ?
O20 Cu11 Cu20 89.47(11) . . ?
Cu1 Cu12 Cu6 91.88(3) . . ?
Cu1 Cu12 Cu13 123.53(3) . . ?
Cu13 Cu12 Cu6 121.00(3) . . ?
O1 Cu12 Cu1 44.16(11) . . ?
O1 Cu12 Cu6 135.97(11) . . ?
O1 Cu12 Cu13 90.16(11) . . ?
O11 Cu12 Cu1 133.64(11) . . ?
O11 Cu12 Cu6 41.76(10) . . ?
O11 Cu12 Cu13 90.12(11) . . ?
O11 Cu12 O1 176.83(15) . . ?
Cu7 Cu13 Cu2 91.57(3) . . ?
Cu12 Cu13 Cu2 124.39(3) . . ?
Cu12 Cu13 Cu7 121.36(3) . . ?
O2 Cu13 Cu2 42.16(10) . . ?
O2 Cu13 Cu7 133.35(10) . . ?
O2 Cu13 Cu12 90.66(11) . . ?
O2 Cu13 O12 176.47(15) . . ?
O12 Cu13 Cu2 135.04(11) . . ?
O12 Cu13 Cu7 43.59(10) . . ?
O12 Cu13 Cu12 90.40(10) . . ?
Cu2 Cu14 Cu7 91.31(3) . . ?
Cu15 Cu14 Cu2 122.80(3) . . ?
Cu15 Cu14 Cu7 124.00(3) . . ?
O3 Cu14 Cu2 43.32(10) . . ?
O3 Cu14 Cu7 134.54(10) . . ?
O3 Cu14 Cu15 91.48(10) . . ?
O13 Cu14 Cu2 133.54(11) . . ?
O13 Cu14 Cu7 42.54(10) . . ?
O13 Cu14 Cu15 89.67(10) . . ?
O13 Cu14 O3 176.36(15) . . ?
Cu8 Cu15 Cu3 91.92(2) . . ?
Cu14 Cu15 Cu3 120.31(3) . . ?
Cu14 Cu15 Cu8 124.04(3) . . ?
O4 Cu15 Cu3 42.55(10) . . ?
O4 Cu15 Cu8 134.47(10) . . ?
O4 Cu15 Cu14 89.08(10) . . ?
O4 Cu15 O14 176.77(15) . . ?
O14 Cu15 Cu3 135.27(10) . . ?
O14 Cu15 Cu8 43.48(10) . . ?
O14 Cu15 Cu14 90.97(10) . . ?
Cu3 Cu16 Cu8 92.22(2) . . ?
Cu17 Cu16 Cu3 125.20(3) . . ?
Cu17 Cu16 Cu8 124.87(3) . . ?
O5 Cu16 Cu3 43.08(10) . . ?
O5 Cu16 Cu8 135.21(10) . . ?
O5 Cu16 Cu17 89.61(10) . . ?
O15 Cu16 Cu3 135.28(10) . . ?
O15 Cu16 Cu8 43.06(10) . . ?
O15 Cu16 Cu17 90.84(10) . . ?
O15 Cu16 O5 177.62(15) . . ?
Cu4 Cu17 Cu9 92.22(3) . . ?
Cu16 Cu17 Cu4 127.80(3) . . ?
Cu16 Cu17 Cu9 126.63(3) . . ?
O6 Cu17 Cu4 43.44(10) . . ?
O6 Cu17 Cu9 135.63(11) . . ?
O6 Cu17 Cu16 91.68(10) . . ?
O16 Cu17 Cu4 134.27(10) . . ?
O16 Cu17 Cu9 42.19(10) . . ?
O16 Cu17 Cu16 89.56(10) . . ?
O16 Cu17 O6 177.33(16) . . ?
Cu9 Cu18 Cu4 91.90(3) . . ?
Cu19 Cu18 Cu4 120.33(3) . . ?
Cu19 Cu18 Cu9 121.37(3) . . ?
O7 Cu18 Cu4 41.89(10) . . ?
O7 Cu18 Cu9 133.74(10) . . ?
O7 Cu18 Cu19 89.80(11) . . ?
O7 Cu18 O17 176.99(14) . . ?
O17 Cu18 Cu4 135.64(10) . . ?
O17 Cu18 Cu9 43.74(10) . . ?
O17 Cu18 Cu19 90.91(10) . . ?
Cu5 Cu19 Cu10 92.07(3) . . ?
Cu18 Cu19 Cu5 119.74(3) . . ?
Cu18 Cu19 Cu10 118.44(3) . . ?
O8 Cu19 Cu5 43.55(10) . . ?
O8 Cu19 Cu10 135.61(11) . . ?
O8 Cu19 Cu18 90.60(11) . . ?
O18 Cu19 Cu5 134.39(10) . . ?
O18 Cu19 Cu10 42.35(10) . . ?
O18 Cu19 Cu18 89.47(10) . . ?
O18 Cu19 O8 177.20(15) . . ?
Cu10 Cu20 Cu5 92.67(3) . . ?
Cu11 Cu20 Cu5 126.42(3) . . ?
Cu11 Cu20 Cu10 128.63(3) . . ?
O9 Cu20 Cu5 42.56(11) . . ?
O9 Cu20 Cu10 135.23(11) . . ?
O9 Cu20 Cu11 89.48(11) . . ?
O19 Cu20 Cu5 136.16(11) . . ?
O19 Cu20 Cu10 43.50(11) . . ?
O19 Cu20 Cu11 91.02(11) . . ?
O19 Cu20 O9 178.16(18) . . ?
O1 Si1 O2 110.20(18) . . ?
O1 Si1 N1 105.71(19) . . ?
O1 Si1 C10 109.7(2) . . ?
O2 Si1 N1 110.23(19) . . ?
O2 Si1 C10 106.4(2) . . ?
N1 Si1 C10 114.6(2) . . ?
O3 Si2 N2 105.66(18) . . ?
O3 Si2 C20 110.0(2) . . ?
O4 Si2 O3 109.07(17) . . ?
O4 Si2 N2 112.06(19) . . ?
O4 Si2 C20 106.9(2) . . ?
N2 Si2 C20 113.1(2) . . ?
O5 Si3 O6 109.48(17) . . ?
O5 Si3 N3 109.88(19) . . ?
O5 Si3 C30 109.4(2) . . ?
O6 Si3 N3 106.1(2) . . ?
O6 Si3 C30 108.1(2) . . ?
N3 Si3 C30 113.8(2) . . ?
O7 Si4 N4 110.89(19) . . ?
O7 Si4 C40 107.4(2) . . ?
O8 Si4 O7 109.19(17) . . ?
O8 Si4 N4 105.41(19) . . ?
O8 Si4 C40 110.7(2) . . ?
N4 Si4 C40 113.2(2) . . ?
O9 Si5 N5 109.7(2) . . ?
O9 Si5 C50 108.6(3) . . ?
O10 Si5 O9 106.59(19) . . ?
O10 Si5 N5 110.2(2) . . ?
O10 Si5 C50 109.0(2) . . ?
N5 Si5 C50 112.5(3) . . ?
O11 Si6 O12 109.45(17) . . ?
O11 Si6 N6 111.11(19) . . ?
O11 Si6 C60 106.9(2) . . ?
O12 Si6 N6 105.08(19) . . ?
O12 Si6 C60 109.6(2) . . ?
N6 Si6 C60 114.6(2) . . ?
O13 Si7 N7 106.32(19) . . ?
O13 Si7 C70 107.1(2) . . ?
O14 Si7 O13 110.07(17) . . ?
O14 Si7 N7 109.65(19) . . ?
O14 Si7 C70 110.0(2) . . ?
N7 Si7 C70 113.6(2) . . ?
O15 Si8 O16 107.37(17) . . ?
O15 Si8 N8 109.83(19) . . ?
O15 Si8 C80 109.6(2) . . ?
O16 Si8 N8 110.60(19) . . ?
O16 Si8 C80 108.8(2) . . ?
N8 Si8 C80 110.6(2) . . ?
O17 Si9 O18 109.03(17) . . ?
O17 Si9 N9 105.24(19) . . ?
O17 Si9 C90 110.4(2) . . ?
O18 Si9 N9 111.97(19) . . ?
O18 Si9 C90 106.7(2) . . ?
N9 Si9 C90 113.5(2) . . ?
O19 Si10 N10 109.4(2) . . ?
O19 Si10 C100 110.2(2) . . ?
O20 Si10 O19 106.51(19) . . ?
O20 Si10 N10 109.7(2) . . ?
O20 Si10 C100 109.6(3) . . ?
N10 Si10 C100 111.3(3) . . ?
N1 Si11 C17 110.3(2) . . ?
N1 Si11 C18 112.0(2) . . ?
N1 Si11 C19 109.0(2) . . ?
C17 Si11 C18 109.4(3) . . ?
C19 Si11 C17 107.6(3) . . ?
C19 Si11 C18 108.3(3) . . ?
N2 Si12 C27 111.1(2) . . ?
N2 Si12 C28 109.2(2) . . ?
N2 Si12 C29 111.2(2) . . ?
C28 Si12 C27 108.7(3) . . ?
C28 Si12 C29 107.7(3) . . ?
C29 Si12 C27 108.8(3) . . ?
N3 Si13 C37 109.4(3) . . ?
N3 Si13 C38 113.4(3) . . ?
N3 Si13 C39 108.6(3) . . ?
C37 Si13 C38 108.2(4) . . ?
C39 Si13 C37 110.4(4) . . ?
C39 Si13 C38 106.8(4) . . ?
N4 Si14 C47 111.0(2) . . ?
N4 Si14 C48 108.9(2) . . ?
N4 Si14 C49 110.6(2) . . ?
C47 Si14 C49 109.5(3) . . ?
C48 Si14 C47 108.3(3) . . ?
C48 Si14 C49 108.6(3) . . ?
C58 Si15 C57 104.0(13) . . ?
C58 Si15 C59 108.1(14) . . ?
C59 Si15 C57 111.0(15) . . ?
N5 Si15 C57 111.6(13) . . ?
N5 Si15 C58 111.7(13) . . ?
N5 Si15 C59 110.3(12) . . ?
Si15 C57 H57A 109.5 . . ?
Si15 C57 H57B 109.5 . . ?
Si15 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si15 C58 H58A 109.5 . . ?
Si15 C58 H58B 109.5 . . ?
Si15 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si15 C59 H59A 109.5 . . ?
Si15 C59 H59B 109.5 . . ?
Si15 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57A Si5A C58A 110.7(9) . . ?
C59A Si5A C57A 109.7(8) . . ?
C59A Si5A C58A 105.3(9) . . ?
N5 Si5A C57A 110.2(8) . . ?
N5 Si5A C58A 111.5(7) . . ?
N5 Si5A C59A 109.3(8) . . ?
Si5A C57A H57D 109.5 . . ?
Si5A C57A H57E 109.5 . . ?
Si5A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
Si5A C58A H58D 109.5 . . ?
Si5A C58A H58E 109.5 . . ?
Si5A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si5A C59A H59D 109.5 . . ?
Si5A C59A H59E 109.5 . . ?
Si5A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?
N6 Si16 C67 110.9(2) . . ?
N6 Si16 C68 109.0(3) . . ?
N6 Si16 C69 111.5(2) . . ?
C67 Si16 C68 107.4(3) . . ?
C69 Si16 C67 109.3(3) . . ?
C69 Si16 C68 108.6(3) . . ?
N7 Si17 C77 112.0(3) . . ?
N7 Si17 C78 109.3(2) . . ?
N7 Si17 C79 110.5(3) . . ?
C77 Si17 C78 107.9(3) . . ?
C79 Si17 C77 108.0(3) . . ?
C79 Si17 C78 109.1(3) . . ?
N8 Si18 C87 109.1(2) . . ?
N8 Si18 C88 109.7(2) . . ?
N8 Si18 C89 113.6(2) . . ?
C87 Si18 C89 107.0(3) . . ?
C88 Si18 C87 109.5(3) . . ?
C88 Si18 C89 107.7(3) . . ?
N9 Si19 C97 112.2(2) . . ?
N9 Si19 C98 109.1(3) . . ?
N9 Si19 C99 111.2(2) . . ?
C97 Si19 C98 109.3(3) . . ?
C97 Si19 C99 108.1(3) . . ?
C98 Si19 C99 106.9(3) . . ?
C107 Si20 C109 107.3(13) . . ?
C108 Si20 C107 104.9(13) . . ?
C108 Si20 C109 106.2(13) . . ?
C108 Si20 N10 117.4(10) . . ?
N10 Si20 C107 111.2(10) . . ?
N10 Si20 C109 109.3(9) . . ?
Si20 C107 H10A 109.5 . . ?
Si20 C107 H10B 109.5 . . ?
Si20 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
Si20 C108 H10D 109.5 . . ?
Si20 C108 H10E 109.5 . . ?
Si20 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
Si20 C109 H10G 109.5 . . ?
Si20 C109 H10H 109.5 . . ?
Si20 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C07A Si2A C09A 106.5(8) . . ?
C08A Si2A C07A 112.6(8) . . ?
C08A Si2A C09A 109.5(8) . . ?
N10 Si2A C07A 106.5(6) . . ?
N10 Si2A C08A 109.6(6) . . ?
N10 Si2A C09A 112.0(6) . . ?
Si2A C07A H07A 109.5 . . ?
Si2A C07A H07B 109.5 . . ?
Si2A C07A H07C 109.5 . . ?
H07A C07A H07B 109.5 . . ?
H07A C07A H07C 109.5 . . ?
H07B C07A H07C 109.5 . . ?
Si2A C08A H08A 109.5 . . ?
Si2A C08A H08B 109.5 . . ?
Si2A C08A H08C 109.5 . . ?
H08A C08A H08B 109.5 . . ?
H08A C08A H08C 109.5 . . ?
H08B C08A H08C 109.5 . . ?
Si2A C09A H09A 109.5 . . ?
Si2A C09A H09B 109.5 . . ?
Si2A C09A H09C 109.5 . . ?
H09A C09A H09B 109.5 . . ?
H09A C09A H09C 109.5 . . ?
H09B C09A H09C 109.5 . . ?
Cu1 O1 Cu12 91.28(15) . . ?
Si1 O1 Cu1 129.2(2) . . ?
Si1 O1 Cu12 124.41(19) . . ?
Cu2 O2 Cu13 95.15(14) . . ?
Si1 O2 Cu2 132.56(19) . . ?
Si1 O2 Cu13 124.2(2) . . ?
Cu2 O3 Cu14 92.82(14) . . ?
Si2 O3 Cu2 126.75(19) . . ?
Si2 O3 Cu14 123.79(19) . . ?
Cu3 O4 Cu15 94.58(14) . . ?
Si2 O4 Cu3 126.85(19) . . ?
Si2 O4 Cu15 126.43(19) . . ?
Cu3 O5 Cu16 92.78(13) . . ?
Si3 O5 Cu3 133.9(2) . . ?
Si3 O5 Cu16 125.20(19) . . ?
Cu4 O6 Cu17 92.35(15) . . ?
Si3 O6 Cu4 133.5(2) . . ?
Si3 O6 Cu17 123.89(19) . . ?
Cu4 O7 Cu18 95.62(14) . . ?
Si4 O7 Cu4 130.3(2) . . ?
Si4 O7 Cu18 125.2(2) . . ?
Cu5 O8 Cu19 91.90(14) . . ?
Si4 O8 Cu5 127.2(2) . . ?
Si4 O8 Cu19 123.8(2) . . ?
Cu5 O9 Cu20 94.78(16) . . ?
Si5 O9 Cu5 128.9(2) . . ?
Si5 O9 Cu20 127.2(2) . . ?
Cu1 O10 Cu11 95.35(15) . . ?
Si5 O10 Cu1 127.3(2) . . ?
Si5 O10 Cu11 125.9(2) . . ?
Cu6 O11 Cu12 96.42(14) . . ?
Si6 O11 Cu6 130.8(2) . . ?
Si6 O11 Cu12 124.4(2) . . ?
Cu7 O12 Cu13 92.41(14) . . ?
Si6 O12 Cu7 129.2(2) . . ?
Si6 O12 Cu13 124.16(19) . . ?
Cu7 O13 Cu14 94.45(14) . . ?
Si7 O13 Cu7 131.3(2) . . ?
Si7 O13 Cu14 125.40(19) . . ?
Cu8 O14 Cu15 92.54(13) . . ?
Si7 O14 Cu8 128.5(2) . . ?
Si7 O14 Cu15 123.77(19) . . ?
Cu8 O15 Cu16 93.39(14) . . ?
Si8 O15 Cu8 126.89(19) . . ?
Si8 O15 Cu16 125.08(19) . . ?
Cu9 O16 Cu17 95.07(14) . . ?
Si8 O16 Cu9 131.3(2) . . ?
Si8 O16 Cu17 127.0(2) . . ?
Cu9 O17 Cu18 92.09(15) . . ?
Si9 O17 Cu9 126.74(18) . . ?
Si9 O17 Cu18 124.36(19) . . ?
Cu10 O18 Cu19 95.06(15) . . ?
Si9 O18 Cu10 127.02(18) . . ?
Si9 O18 Cu19 125.57(19) . . ?
Cu10 O19 Cu20 92.84(15) . . ?
Si10 O19 Cu10 136.6(2) . . ?
Si10 O19 Cu20 125.6(2) . . ?
Cu6 O20 Cu11 91.92(16) . . ?
Si10 O20 Cu6 134.0(2) . . ?
Si10 O20 Cu11 126.6(2) . . ?
Si1 N1 Si11 122.9(2) . . ?
C11 N1 Si1 117.6(3) . . ?
C11 N1 Si11 119.5(3) . . ?
Si2 N2 Si12 123.0(2) . . ?
C21 N2 Si2 118.3(3) . . ?
C21 N2 Si12 118.7(3) . . ?
Si3 N3 Si13 122.2(2) . . ?
C31 N3 Si3 118.2(3) . . ?
C31 N3 Si13 119.5(3) . . ?
Si4 N4 Si14 122.0(2) . . ?
C41 N4 Si4 118.5(3) . . ?
C41 N4 Si14 119.4(3) . . ?
Si5 N5 Si15 120.5(8) . . ?
Si5A N5 Si5 125.6(5) . . ?
C51 N5 Si5 116.4(4) . . ?
C51 N5 Si15 121.9(8) . . ?
C51 N5 Si5A 117.9(6) . . ?
Si6 N6 Si16 124.4(2) . . ?
C61 N6 Si6 118.3(3) . . ?
C61 N6 Si16 117.1(3) . . ?
Si7 N7 Si17 121.3(2) . . ?
C71 N7 Si7 121.9(3) . . ?
C71 N7 Si17 116.8(3) . . ?
Si8 N8 Si18 124.2(2) . . ?
C81 N8 Si8 117.4(3) . . ?
C81 N8 Si18 118.3(3) . . ?
Si9 N9 Si19 123.9(2) . . ?
C91 N9 Si9 118.6(3) . . ?
C91 N9 Si19 117.5(3) . . ?
Si10 N10 Si20 119.1(5) . . ?
Si10 N10 Si2A 124.8(4) . . ?
C101 N10 Si10 119.7(4) . . ?
C101 N10 Si20 119.8(6) . . ?
C101 N10 Si2A 114.8(5) . . ?
Si1 C10 H10J 109.5 . . ?
Si1 C10 H10K 109.5 . . ?
Si1 C10 H10L 109.5 . . ?
H10J C10 H10K 109.5 . . ?
H10J C10 H10L 109.5 . . ?
H10K C10 H10L 109.5 . . ?
C12 C11 N1 119.9(5) . . ?
C12 C11 C16 120.6(5) . . ?
C16 C11 N1 119.5(4) . . ?
C11 C12 C121 123.2(5) . . ?
C13 C12 C11 118.4(6) . . ?
C13 C12 C121 118.3(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C161 123.3(5) . . ?
C15 C16 C11 118.3(5) . . ?
C15 C16 C161 118.4(5) . . ?
Si11 C17 H17A 109.5 . . ?
Si11 C17 H17B 109.5 . . ?
Si11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si11 C18 H18A 109.5 . . ?
Si11 C18 H18B 109.5 . . ?
Si11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si11 C19 H19A 109.5 . . ?
Si11 C19 H19B 109.5 . . ?
Si11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 119.8(5) . . ?
C26 C21 N2 119.1(4) . . ?
C26 C21 C22 121.1(5) . . ?
C21 C22 C221 123.3(5) . . ?
C23 C22 C21 118.0(5) . . ?
C23 C22 C221 118.7(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C261 124.2(5) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 C261 118.1(5) . . ?
Si12 C27 H27A 109.5 . . ?
Si12 C27 H27B 109.5 . . ?
Si12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si12 C28 H28A 109.5 . . ?
Si12 C28 H28B 109.5 . . ?
Si12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si12 C29 H29A 109.5 . . ?
Si12 C29 H29B 109.5 . . ?
Si12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 119.6(5) . . ?
C32 C31 C36 121.8(6) . . ?
C36 C31 N3 118.5(6) . . ?
C31 C32 C33 118.9(7) . . ?
C31 C32 C321 123.6(5) . . ?
C33 C32 C321 117.4(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(8) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(8) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.2(8) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C35 115.7(8) . . ?
C31 C36 C361 123.9(6) . . ?
C35 C36 C361 120.4(7) . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si13 C38 H38A 109.5 . . ?
Si13 C38 H38B 109.5 . . ?
Si13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si13 C39 H39A 109.5 . . ?
Si13 C39 H39B 109.5 . . ?
Si13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 120.2(4) . . ?
C42 C41 C46 120.9(5) . . ?
C46 C41 N4 118.9(5) . . ?
C41 C42 C43 117.3(5) . . ?
C41 C42 C421 123.5(5) . . ?
C43 C42 C421 119.2(5) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.5(6) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 120.5 . . ?
C45 C44 C43 119.1(6) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 118.6 . . ?
C44 C45 C46 122.7(6) . . ?
C46 C45 H45 118.6 . . ?
C41 C46 C461 124.2(5) . . ?
C45 C46 C41 117.4(6) . . ?
C45 C46 C461 118.4(5) . . ?
Si14 C47 H47A 109.5 . . ?
Si14 C47 H47B 109.5 . . ?
Si14 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si14 C48 H48A 109.5 . . ?
Si14 C48 H48B 109.5 . . ?
Si14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si14 C49 H49A 109.5 . . ?
Si14 C49 H49B 109.5 . . ?
Si14 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N5 119.0(6) . . ?
C56 C51 N5 120.2(6) . . ?
C56 C51 C52 120.8(7) . . ?
C51 C52 C521 124.0(6) . . ?
C53 C52 C51 117.2(7) . . ?
C53 C52 C521 118.7(7) . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 121.7(7) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.9(8) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.1(8) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 C561 123.0(7) . . ?
C55 C56 C51 118.1(7) . . ?
C55 C56 C561 118.9(7) . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 120.4(4) . . ?
C62 C61 C66 121.1(5) . . ?
C66 C61 N6 118.4(5) . . ?
C61 C62 C63 118.2(5) . . ?
C61 C62 C621 123.4(5) . . ?
C63 C62 C621 118.4(5) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 C62 121.4(6) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.4(6) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 118.5 . . ?
C64 C65 C66 122.9(6) . . ?
C66 C65 H65 118.5 . . ?
C61 C66 C661 123.1(5) . . ?
C65 C66 C61 117.1(6) . . ?
C65 C66 C661 119.8(5) . . ?
Si16 C67 H67A 109.5 . . ?
Si16 C67 H67B 109.5 . . ?
Si16 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si16 C68 H68A 109.5 . . ?
Si16 C68 H68B 109.5 . . ?
Si16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si16 C69 H69A 109.5 . . ?
Si16 C69 H69B 109.5 . . ?
Si16 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N7 119.2(5) . . ?
C76 C71 N7 120.3(5) . . ?
C76 C71 C72 120.5(5) . . ?
C71 C72 C721 123.2(5) . . ?
C73 C72 C71 118.2(5) . . ?
C73 C72 C721 118.6(5) . . ?
C72 C73 H73 118.9 . . ?
C74 C73 C72 122.2(6) . . ?
C74 C73 H73 118.9 . . ?
C73 C74 H74 120.4 . . ?
C73 C74 C75 119.2(6) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 119.4 . . ?
C74 C75 C76 121.2(6) . . ?
C76 C75 H75 119.4 . . ?
C71 C76 C75 118.6(5) . . ?
C71 C76 C761 122.5(5) . . ?
C75 C76 C761 118.9(5) . . ?
Si17 C77 H77A 109.5 . . ?
Si17 C77 H77B 109.5 . . ?
Si17 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si17 C78 H78A 109.5 . . ?
Si17 C78 H78B 109.5 . . ?
Si17 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si17 C79 H79A 109.5 . . ?
Si17 C79 H79B 109.5 . . ?
Si17 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N8 120.7(5) . . ?
C82 C81 C86 120.5(5) . . ?
C86 C81 N8 118.8(4) . . ?
C81 C82 C83 118.2(5) . . ?
C81 C82 C821 122.8(5) . . ?
C83 C82 C821 119.0(5) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.8(5) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.9(6) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.9(6) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C861 123.2(5) . . ?
C85 C86 C81 118.8(5) . . ?
C85 C86 C861 118.0(5) . . ?
Si18 C87 H87A 109.5 . . ?
Si18 C87 H87B 109.5 . . ?
Si18 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si18 C88 H88A 109.5 . . ?
Si18 C88 H88B 109.5 . . ?
Si18 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si18 C89 H89A 109.5 . . ?
Si18 C89 H89B 109.5 . . ?
Si18 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si9 C90 H90A 109.5 . . ?
Si9 C90 H90B 109.5 . . ?
Si9 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N9 119.3(4) . . ?
C96 C91 N9 120.3(5) . . ?
C96 C91 C92 120.3(5) . . ?
C91 C92 C921 123.4(5) . . ?
C93 C92 C91 118.0(5) . . ?
C93 C92 C921 118.6(5) . . ?
C92 C93 H93 118.9 . . ?
C94 C93 C92 122.2(6) . . ?
C94 C93 H93 118.9 . . ?
C93 C94 H94 120.4 . . ?
C93 C94 C95 119.2(6) . . ?
C95 C94 H94 120.4 . . ?
C94 C95 H95 119.0 . . ?
C94 C95 C96 121.9(6) . . ?
C96 C95 H95 119.0 . . ?
C91 C96 C961 122.9(5) . . ?
C95 C96 C91 118.4(6) . . ?
C95 C96 C961 118.7(5) . . ?
Si19 C97 H97A 109.5 . . ?
Si19 C97 H97B 109.5 . . ?
Si19 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si19 C98 H98A 109.5 . . ?
Si19 C98 H98B 109.5 . . ?
Si19 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si19 C99 H99A 109.5 . . ?
Si19 C99 H99B 109.5 . . ?
Si19 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si10 C100 H10M 109.5 . . ?
Si10 C100 H10N 109.5 . . ?
Si10 C100 H10O 109.5 . . ?
H10M C100 H10N 109.5 . . ?
H10M C100 H10O 109.5 . . ?
H10N C100 H10O 109.5 . . ?
C102 C101 N10 119.7(5) . . ?
C102 C101 C106 120.5(6) . . ?
C106 C101 N10 119.9(6) . . ?
C101 C102 C110 122.4(6) . . ?
C103 C102 C101 118.3(6) . . ?
C103 C102 C110 119.1(6) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 C102 122.0(8) . . ?
C104 C103 H103 119.0 . . ?
C103 C104 H104 119.2 . . ?
C103 C104 C105 121.6(8) . . ?
C105 C104 H104 119.2 . . ?
C104 C105 H105 120.3 . . ?
C104 C105 C106 119.3(8) . . ?
C106 C105 H105 120.3 . . ?
C101 C106 C113 122.3(7) . . ?
C105 C106 C101 118.1(7) . . ?
C105 C106 C113 119.6(8) . . ?
C102 C110 H110 107.8 . . ?
C102 C110 C111 110.0(7) . . ?
C102 C110 C112 114.8(7) . . ?
C111 C110 H110 107.8 . . ?
C112 C110 H110 107.8 . . ?
C112 C110 C111 108.5(6) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C106 C113 H113 108.5 . . ?
C106 C113 C114 109.8(8) . . ?
C114 C113 H113 108.5 . . ?
C115 C113 C106 110.7(8) . . ?
C115 C113 H113 108.5 . . ?
C115 C113 C114 110.9(8) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C12 C121 H121 108.0 . . ?
C12 C121 C122 111.4(5) . . ?
C12 C121 C123 111.8(5) . . ?
C122 C121 H121 108.0 . . ?
C122 C121 C123 109.5(5) . . ?
C123 C121 H121 108.0 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 H161 107.9 . . ?
C16 C161 C162 110.3(5) . . ?
C16 C161 C163 113.4(4) . . ?
C162 C161 H161 107.9 . . ?
C163 C161 H161 107.9 . . ?
C163 C161 C162 109.2(4) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C22 C221 H221 107.7 . . ?
C22 C221 C222 112.9(5) . . ?
C22 C221 C223 111.6(5) . . ?
C222 C221 H221 107.7 . . ?
C222 C221 C223 109.1(5) . . ?
C223 C221 H221 107.7 . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C26 C261 H261 107.9 . . ?
C26 C261 C262 111.0(5) . . ?
C26 C261 C263 112.6(5) . . ?
C262 C261 H261 107.9 . . ?
C263 C261 H261 107.9 . . ?
C263 C261 C262 109.3(5) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C32 C321 H321 107.9 . . ?
C32 C321 C322 111.3(6) . . ?
C32 C321 C323 111.2(6) . . ?
C322 C321 H321 107.9 . . ?
C323 C321 H321 107.9 . . ?
C323 C321 C322 110.4(6) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C36 C361 H361 107.8 . . ?
C36 C361 C362 113.3(7) . . ?
C36 C361 C363 110.5(6) . . ?
C362 C361 H361 107.8 . . ?
C362 C361 C363 109.4(7) . . ?
C363 C361 H361 107.8 . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36B 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36E 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C42 C421 H421 108.0 . . ?
C42 C421 C422 112.4(5) . . ?
C42 C421 C423 111.7(4) . . ?
C422 C421 H421 108.0 . . ?
C422 C421 C423 108.6(5) . . ?
C423 C421 H421 108.0 . . ?
C421 C422 H42A 109.5 . . ?
C421 C422 H42B 109.5 . . ?
C421 C422 H42C 109.5 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C421 C423 H42D 109.5 . . ?
C421 C423 H42E 109.5 . . ?
C421 C423 H42F 109.5 . . ?
H42D C423 H42E 109.5 . . ?
H42D C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C46 C461 H461 107.5 . . ?
C46 C461 C462 112.0(6) . . ?
C46 C461 C463 112.3(5) . . ?
C462 C461 H461 107.5 . . ?
C462 C461 C463 109.9(5) . . ?
C463 C461 H461 107.5 . . ?
C461 C462 H46A 109.5 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46A C462 H46B 109.5 . . ?
H46A C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C463 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46D C463 H46E 109.5 . . ?
H46D C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C52 C521 H521 108.1 . . ?
C52 C521 C523 109.9(6) . . ?
C522 C521 C52 113.0(6) . . ?
C522 C521 H521 108.1 . . ?
C522 C521 C523 109.3(6) . . ?
C523 C521 H521 108.1 . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52E 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C56 C561 H561 107.9 . . ?
C56 C561 C562 111.2(6) . . ?
C56 C561 C563 111.2(7) . . ?
C562 C561 H561 107.9 . . ?
C562 C561 C563 110.6(7) . . ?
C563 C561 H561 107.9 . . ?
C561 C562 H56A 109.5 . . ?
C561 C562 H56B 109.5 . . ?
C561 C562 H56C 109.5 . . ?
H56A C562 H56B 109.5 . . ?
H56A C562 H56C 109.5 . . ?
H56B C562 H56C 109.5 . . ?
C561 C563 H56D 109.5 . . ?
C561 C563 H56E 109.5 . . ?
C561 C563 H56F 109.5 . . ?
H56D C563 H56E 109.5 . . ?
H56D C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C62 C621 H621 107.9 . . ?
C622 C621 C62 111.7(5) . . ?
C622 C621 H621 107.9 . . ?
C623 C621 C62 111.9(5) . . ?
C623 C621 H621 107.9 . . ?
C623 C621 C622 109.5(5) . . ?
C621 C622 H62A 109.5 . . ?
C621 C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62A C622 H62B 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C623 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62D C623 H62E 109.5 . . ?
H62D C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C66 C661 H661 107.9 . . ?
C66 C661 C662 111.3(5) . . ?
C66 C661 C663 112.2(6) . . ?
C662 C661 H661 107.9 . . ?
C663 C661 H661 107.9 . . ?
C663 C661 C662 109.5(5) . . ?
C661 C662 H66A 109.5 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66A C662 H66B 109.5 . . ?
H66A C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C663 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66D C663 H66E 109.5 . . ?
H66D C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C72 C721 H721 107.3 . . ?
C72 C721 C722 111.0(5) . . ?
C72 C721 C723 112.8(5) . . ?
C722 C721 H721 107.3 . . ?
C723 C721 H721 107.3 . . ?
C723 C721 C722 111.0(5) . . ?
C721 C722 H72A 109.5 . . ?
C721 C722 H72B 109.5 . . ?
C721 C722 H72C 109.5 . . ?
H72A C722 H72B 109.5 . . ?
H72A C722 H72C 109.5 . . ?
H72B C722 H72C 109.5 . . ?
C721 C723 H72D 109.5 . . ?
C721 C723 H72E 109.5 . . ?
C721 C723 H72F 109.5 . . ?
H72D C723 H72E 109.5 . . ?
H72D C723 H72F 109.5 . . ?
H72E C723 H72F 109.5 . . ?
C76 C761 H761 108.1 . . ?
C76 C761 C762 110.7(5) . . ?
C76 C761 C763 112.3(5) . . ?
C762 C761 H761 108.1 . . ?
C762 C761 C763 109.3(5) . . ?
C763 C761 H761 108.1 . . ?
C761 C762 H76A 109.5 . . ?
C761 C762 H76B 109.5 . . ?
C761 C762 H76C 109.5 . . ?
H76A C762 H76B 109.5 . . ?
H76A C762 H76C 109.5 . . ?
H76B C762 H76C 109.5 . . ?
C761 C763 H76D 109.5 . . ?
C761 C763 H76E 109.5 . . ?
C761 C763 H76F 109.5 . . ?
H76D C763 H76E 109.5 . . ?
H76D C763 H76F 109.5 . . ?
H76E C763 H76F 109.5 . . ?
C82 C821 H821 108.3 . . ?
C82 C821 C822 111.4(5) . . ?
C822 C821 H821 108.3 . . ?
C823 C821 C82 110.9(5) . . ?
C823 C821 H821 108.3 . . ?
C823 C821 C822 109.6(5) . . ?
C821 C822 H82A 109.5 . . ?
C821 C822 H82B 109.5 . . ?
C821 C822 H82C 109.5 . . ?
H82A C822 H82B 109.5 . . ?
H82A C822 H82C 109.5 . . ?
H82B C822 H82C 109.5 . . ?
C821 C823 H82D 109.5 . . ?
C821 C823 H82E 109.5 . . ?
C821 C823 H82F 109.5 . . ?
H82D C823 H82E 109.5 . . ?
H82D C823 H82F 109.5 . . ?
H82E C823 H82F 109.5 . . ?
C86 C861 H861 107.8 . . ?
C86 C861 C862 112.2(5) . . ?
C86 C861 C863 111.4(5) . . ?
C862 C861 H861 107.8 . . ?
C862 C861 C863 109.7(5) . . ?
C863 C861 H861 107.8 . . ?
C861 C862 H86A 109.5 . . ?
C861 C862 H86B 109.5 . . ?
C861 C862 H86C 109.5 . . ?
H86A C862 H86B 109.5 . . ?
H86A C862 H86C 109.5 . . ?
H86B C862 H86C 109.5 . . ?
C861 C863 H86D 109.5 . . ?
C861 C863 H86E 109.5 . . ?
C861 C863 H86F 109.5 . . ?
H86D C863 H86E 109.5 . . ?
H86D C863 H86F 109.5 . . ?
H86E C863 H86F 109.5 . . ?
C92 C921 H921 107.5 . . ?
C92 C921 C922 111.8(5) . . ?
C922 C921 H921 107.5 . . ?
C923 C921 C92 112.0(5) . . ?
C923 C921 H921 107.5 . . ?
C923 C921 C922 110.4(5) . . ?
C921 C922 H92A 109.5 . . ?
C921 C922 H92B 109.5 . . ?
C921 C922 H92C 109.5 . . ?
H92A C922 H92B 109.5 . . ?
H92A C922 H92C 109.5 . . ?
H92B C922 H92C 109.5 . . ?
C921 C923 H92D 109.5 . . ?
C921 C923 H92E 109.5 . . ?
C921 C923 H92F 109.5 . . ?
H92D C923 H92E 109.5 . . ?
H92D C923 H92F 109.5 . . ?
H92E C923 H92F 109.5 . . ?
C96 C961 H961 107.9 . . ?
C96 C961 C962 111.8(5) . . ?
C962 C961 H961 107.9 . . ?
C963 C961 C96 112.5(6) . . ?
C963 C961 H961 107.9 . . ?
C963 C961 C962 108.8(5) . . ?
C961 C962 H96A 109.5 . . ?
C961 C962 H96B 109.5 . . ?
C961 C962 H96C 109.5 . . ?
H96A C962 H96B 109.5 . . ?
H96A C962 H96C 109.5 . . ?
H96B C962 H96C 109.5 . . ?
C961 C963 H96D 109.5 . . ?
C961 C963 H96E 109.5 . . ?
C961 C963 H96F 109.5 . . ?
H96D C963 H96E 109.5 . . ?
H96D C963 H96F 109.5 . . ?
H96E C963 H96F 109.5 . . ?
H11M C11A H11N 109.5 . . ?
H11M C11A H11O 109.5 . . ?
H11N C11A H11O 109.5 . . ?
C12A C11A H11M 109.5 . . ?
C12A C11A H11N 109.5 . . ?
C12A C11A H11O 109.5 . . ?
C11A C12A H12G 108.2 . . ?
C11A C12A H12H 108.2 . . ?
H12G C12A H12H 107.4 . . ?
C13A C12A C11A 116(2) . . ?
C13A C12A H12G 108.2 . . ?
C13A C12A H12H 108.2 . . ?
C12A C13A H13A 104.5 . . ?
C12A C13A H13B 104.5 . . ?
C12A C13A C14A 131(2) . . ?
H13A C13A H13B 105.6 . . ?
C14A C13A H13A 104.5 . . ?
C14A C13A H13B 104.5 . . ?
C13A C14A H14A 100.2 . . ?
C13A C14A H14B 100.2 . . ?
H14A C14A H14B 104.2 . . ?
C15A C14A C13A 146(3) . . ?
C15A C14A H14A 100.2 . . ?
C15A C14A H14B 100.2 . . ?
C14A C15A H15A 98.2 . . ?
C14A C15A H15B 98.2 . . ?
C14A C15A C16A 153(3) . . ?
H15A C15A H15B 103.8 . . ?
C16A C15A H15A 98.2 . . ?
C16A C15A H15B 98.2 . . ?
C15A C16A H16G 109.5 . . ?
C15A C16A H16H 109.5 . . ?
C15A C16A H16I 109.5 . . ?
H16G C16A H16H 109.5 . . ?
H16G C16A H16I 109.5 . . ?
H16H C16A H16I 109.5 . . ?
Cl1 C1 H1C 108.0 . . ?
Cl1 C1 H1D 108.0 . . ?
Cl2 C1 Cl1 117(2) . . ?
Cl2 C1 H1C 108.0 . . ?
Cl2 C1 H1D 108.0 . . ?
H1C C1 H1D 107.2 . . ?
Cl1A C1C H1CA 104.4 . . ?
Cl1A C1C H1CB 104.4 . . ?
Cl2A C1C Cl1A 131(2) . . ?
Cl2A C1C H1CA 104.4 . . ?
Cl2A C1C H1CB 104.4 . . ?
H1CA C1C H1CB 105.6 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C22A C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
C22A C21A H21C 109.5 . . ?
C21A C22A H22G 103.0 . . ?
C21A C22A H22H 103.0 . . ?
C21A C22A C23A 137(2) . . ?
H22G C22A H22H 105.1 . . ?
C23A C22A H22G 103.0 . . ?
C23A C22A H22H 103.0 . . ?
H24A C24A H24B 106.3 . . ?
C23A C24A H24A 106.1 . . ?
C23A C24A H24B 106.1 . . ?
C23A C24A C25A 125.0(18) . . ?
C25A C24A H24A 106.1 . . ?
C25A C24A H24B 106.1 . . ?
C22A C23A C24A 117.0(17) . . ?
C22A C23A H23A 108.1 . . ?
C22A C23A H23B 108.1 . . ?
C24A C23A H23A 108.1 . . ?
C24A C23A H23B 108.1 . . ?
H23A C23A H23B 107.3 . . ?
C24A C25A H25A 102.9 . . ?
C24A C25A H25B 102.9 . . ?
C24A C25A C26A 137(2) . . ?
H25A C25A H25B 105.1 . . ?
C26A C25A H25A 102.9 . . ?
C26A C25A H25B 102.9 . . ?
C25A C26A H26G 109.5 . . ?
C25A C26A H26H 109.5 . . ?
C25A C26A H26I 109.5 . . ?
H26G C26A H26H 109.5 . . ?
H26G C26A H26I 109.5 . . ?
H26H C26A H26I 109.5 . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B H1B 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wjj-111116
_database_code_depnum_ccdc_archive 'CCDC 2119775'
loop_
_audit_author_name
_audit_author_address
'Yilin Chen'
;Xiamen University
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C160 H290 Cu20 N10 O20 Si20, 6.5(C7 H8), 2(C1.75)'
_chemical_formula_sum            'C209 H342 Cu20 N10 O20 Si20'
_chemical_formula_weight         5147.51
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.1659(3)
_cell_length_b                   26.5516(3)
_cell_length_c                   26.8313(4)
_cell_angle_alpha                90.0630(10)
_cell_angle_beta                 106.3980(10)
_cell_angle_gamma                112.0060(10)
_cell_volume                     13314.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28146
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.0245
_cell_measurement_theta_min      2.7966
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.666
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.7272
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             5372
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            132928
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.700
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1907
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhanced (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36322
_reflns_number_total             52225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_collection       
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_data_reduction        
'CrysAlisPro (Oxford Diffraction Ltd., Version 1.171.34.44 (released on 25-10-2010, CrysAlis171.NET)) '
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2364
_refine_ls_number_reflns         52225
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+19.1473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C171-C177 = C131-C137 = C51A-C57A = C241-C247 = C71A-C77A
 1.55 with sigma of 0.05
 C182-C187 = C72A-C77A
 2.5 with sigma of 0.05
3. Others
 Fixed Sof: C131(0.5) C132(0.5) H132(0.5) C133(0.5) H133(0.5) C134(0.5)
 H134(0.5) C135(0.5) H135(0.5) C136(0.5) H136(0.5) C137(0.5) H13a(0.5)
 H13b(0.5) H13c(0.5) C151(0.65) C152(0.65) H152(0.65) C153(0.65) H153(0.65)
 C154(0.65) H154(0.65) C155(0.65) H155(0.65) C156(0.65) H156(0.65) C157(0.65)
 H15a(0.65) H15b(0.65) H15c(0.65) C51A(0.35) C52A(0.35) H52g(0.35) C53A(0.35)
 H53A(0.35) C54A(0.35) H54A(0.35) C55A(0.35) H55A(0.35) C56A(0.35) H56g(0.35)
 C57A(0.35) H57d(0.35) H57e(0.35) H57f(0.35) C181(0.5) C182(0.5) H182(0.5)
 C183(0.5) H183(0.5) C184(0.5) H184(0.5) C185(0.5) H185(0.5) C186(0.5)
 H186(0.5) C187(0.5) H18d(0.5) H18e(0.5) H18f(0.5) C201(0.5) C202(0.5)
 H202(0.5) C203(0.5) H203(0.5) C204(0.5) H204(0.5) C205(0.5) H205(0.5)
 C206(0.5) H206(0.5) C207(0.5) H20d(0.5) H20e(0.5) H20f(0.5) C211(0.5)
 C212(0.25) C213(0.5) C214(0.25) C215(0.25) C71A(0.5) C72A(0.5) H72g(0.5)
 C73A(0.5) H73A(0.5) C74A(0.5) H74A(0.5) C75A(0.5) H75A(0.5) C76A(0.5)
 H76g(0.5) C77A(0.5) H77d(0.5) H77e(0.5) H77f(0.5) C171(0.5) C172(0.5)
 H172(0.5) C173(0.5) H173(0.5) C174(0.5) H174(0.5) C175(0.5) H175(0.5)
 C176(0.5) H176(0.5) C177(0.5) H17d(0.5) H17e(0.5) H17f(0.5) C231(0.25)
 C232(0.25) C233(0.5) C234(0.5) C235(0.25) C41A(0.5) C42A(0.5) H42g(0.5)
 C43A(0.5) H43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5) C46A(0.5)
 H46g(0.5) C47A(0.5) H47d(0.5) H47e(0.5) H47f(0.5) C241(0.5) C242(0.5)
 H242(0.5) C243(0.5) H243(0.5) C244(0.5) H244(0.5) C245(0.5) H245(0.5)
 C246(0.5) H246(0.5) C247(0.5) H24a(0.5) H24b(0.5) H24c(0.5)
4.a Ternary CH refined with riding coordinates:
 C111(H111), C114(H114), C121(H121), C161(H161), C221(H221), C261(H261),
 C321(H321), C361(H361), C421(H421), C461(H461), C521(H521), C561(H561),
 C621(H621), C661(H661), C721(H721), C761(H761), C821(H821), C861(H861),
 C921(H921), C961(H961)
4.b Me refined with riding coordinates:
 C17(H17a,H17b,H17c), C47(H47a,H47b,H47c), C77(H77a,H77b,H77c), C137(H13a,H13b,
 H13c), C147(H14a,H14b,H14c), C157(H15a,H15b,H15c), C57A(H57d,H57e,H57f),
 C187(H18d,H18e,H18f), C197(H19d,H19e,H19f), C207(H20d,H20e,H20f), C77A(H77d,
 H77e,H77f), C177(H17d,H17e,H17f), C47A(H47d,H47e,H47f), C247(H24a,H24b,H24c)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C23(H23), C24(H24), C25(H25), C33(H33),
 C34(H34), C35(H35), C43(H43), C44(H44), C45(H45), C53(H53), C54(H54), C55(H55),
  C63(H63), C64(H64), C65(H65), C73(H73), C74(H74), C75(H75), C83(H83),
 C84(H84), C85(H85), C93(H93), C94(H94), C95(H95), C103(H103), C104(H104),
 C105(H105), C132(H132), C133(H133), C134(H134), C135(H135), C136(H136),
 C142(H142), C143(H143), C144(H144), C145(H145), C146(H146), C152(H152),
 C153(H153), C154(H154), C155(H155), C156(H156), C52A(H52g), C53A(H53A),
 C54A(H54A), C55A(H55A), C56A(H56g), C182(H182), C183(H183), C184(H184),
 C185(H185), C186(H186), C192(H192), C193(H193), C194(H194), C195(H195),
 C196(H196), C202(H202), C203(H203), C204(H204), C205(H205), C206(H206),
 C72A(H72g), C73A(H73A), C74A(H74A), C75A(H75A), C76A(H76g), C172(H172),
 C173(H173), C174(H174), C175(H175), C176(H176), C42A(H42g), C43A(H43A),
 C44A(H44A), C45A(H45A), C46A(H46g), C242(H242), C243(H243), C244(H244),
 C245(H245), C246(H246)
4.d Fitted hexagon refined as free rotating group:
 C131(C132,C133,C134,C135,C136), C141(C142,C143,C144,C145,C146), C151(C152,
 C153,C154,C155,C156), C51A(C52A,C53A,C54A,C55A,C56A), C181(C182,C183,C184,C185,
 C186), C191(C192,C193,C194,C195,C196), C201(C202,C203,C204,C205,C206),
 C71A(C72A,C73A,C74A,C75A,C76A), C171(C172,C173,C174,C175,C176), C41A(C42A,C43A,
 C44A,C45A,C46A), C241(C242,C243,C244,C245,C246)
4.e Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C20(H20a,H20b,
 H20c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C29(H29a,H29b,H29c), C30(H30a,
 H30b,H30c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c),
 C40(H40a,H40b,H40c), C48(H48a,H48b,H48c), C49(H49a,H49b,H49c), C50(H50a,H50b,
 H50c), C57(H57a,H57b,H57c), C58(H58a,H58b,H58c), C59(H59a,H59b,H59c), C60(H60a,
 H60b,H60c), C67(H67a,H67b,H67c), C68(H68a,H68b,H68c), C69(H69a,H69b,H69c),
 C70(H70a,H70b,H70c), C78(H78a,H78b,H78c), C79(H79a,H79b,H79c), C80(H80a,H80b,
 H80c), C87(H87a,H87b,H87c), C88(H88a,H88b,H88c), C89(H89a,H89b,H89c), C90(H90a,
 H90b,H90c), C97(H97a,H97b,H97c), C98(H98a,H98b,H98c), C99(H99a,H99b,H99c),
 C100(H10d,H10e,H10f), C107(H10g,H10h,H10i), C108(H10j,H10k,H10l), C109(H10m,
 H10n,H10o), C112(H11a,H11b,H11c), C113(H11d,H11e,H11f), C115(H11g,H11h,H11i),
 C116(H11j,H11k,H11l), C122(H12a,H12b,H12c), C123(H12d,H12e,H12f), C162(H16a,
 H16b,H16c), C163(H16d,H16e,H16f), C222(H22a,H22b,H22c), C223(H22d,H22e,H22f),
 C262(H26a,H26b,H26c), C263(H26d,H26e,H26f), C322(H32a,H32b,H32c), C323(H32d,
 H32e,H32f), C362(H36a,H36b,H36c), C363(H36d,H36e,H36f), C422(H42a,H42b,H42c),
 C423(H42d,H42e,H42f), C462(H46a,H46b,H46c), C463(H46d,H46e,H46f), C522(H52a,
 H52b,H52c), C523(H52d,H52e,H52f), C562(H56a,H56b,H56c), C563(H56d,H56e,H56f),
 C622(H62a,H62b,H62c), C623(H62d,H62e,H62f), C662(H66a,H66b,H66c), C663(H66d,
 H66e,H66f), C722(H72a,H72b,H72c), C723(H72d,H72e,H72f), C762(H76a,H76b,H76c),
 C763(H76d,H76e,H76f), C822(H82a,H82b,H82c), C823(H82d,H82e,H82f), C862(H86a,
 H86b,H86c), C863(H86d,H86e,H86f), C922(H92a,H92b,H92c), C923(H92d,H92e,H92f),
 C962(H96a,H96b,H96c), C963(H96d,H96e,H96f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31834(4) 0.28136(3) 0.07705(2) 0.02506(15) Uani 1 1 d . . . . .
Cu2 Cu 0.08520(3) 0.31267(3) 0.10495(2) 0.02537(15) Uani 1 1 d . . . . .
Cu3 Cu 0.01417(4) 0.17813(3) 0.25640(3) 0.02695(16) Uani 1 1 d . . . . .
Cu4 Cu 0.19960(3) 0.05793(3) 0.31996(3) 0.02681(16) Uani 1 1 d . . . . .
Cu5 Cu 0.38483(4) 0.12581(3) 0.21486(2) 0.02727(16) Uani 1 1 d . . . . .
Cu6 Cu 0.44131(4) 0.40076(3) 0.18745(3) 0.02620(15) Uani 1 1 d . . . . .
Cu7 Cu 0.21255(3) 0.43068(3) 0.21290(3) 0.02612(16) Uani 1 1 d . . . . .
Cu8 Cu 0.14032(4) 0.29334(3) 0.37026(3) 0.02785(16) Uani 1 1 d . . . . .
Cu9 Cu 0.32364(4) 0.17616(3) 0.43075(3) 0.02674(16) Uani 1 1 d . . . . .
Cu10 Cu 0.51107(4) 0.24266(3) 0.32596(3) 0.02738(16) Uani 1 1 d . . . . .
Cu11 Cu 0.46345(4) 0.23304(3) 0.22136(3) 0.02959(16) Uani 1 1 d . . . . .
Cu12 Cu 0.43924(4) 0.30348(3) 0.15770(3) 0.02844(16) Uani 1 1 d . . . . .
Cu13 Cu 0.32230(3) 0.38019(3) 0.10465(3) 0.02472(15) Uani 1 1 d . . . . .
Cu14 Cu 0.20927(3) 0.39476(3) 0.11593(3) 0.02557(15) Uani 1 1 d . . . . .
Cu15 Cu 0.08707(4) 0.35087(3) 0.20092(3) 0.02870(16) Uani 1 1 d . . . . .
Cu16 Cu 0.05184(4) 0.28645(3) 0.27268(3) 0.02771(16) Uani 1 1 d . . . . .
Cu17 Cu 0.09934(4) 0.18461(3) 0.35468(3) 0.02826(16) Uani 1 1 d . . . . .
Cu18 Cu 0.18347(4) 0.13083(3) 0.38027(3) 0.02985(17) Uani 1 1 d . . . . .
Cu19 Cu 0.33949(4) 0.10095(3) 0.37213(3) 0.02708(16) Uani 1 1 d . . . . .
Cu20 Cu 0.43559(4) 0.13474(3) 0.32062(2) 0.02678(16) Uani 1 1 d . . . . .
Si1 Si 0.35906(8) 0.18172(6) 0.10953(6) 0.0246(3) Uani 1 1 d . . . . .
Si2 Si 0.17541(8) 0.29981(6) 0.03338(6) 0.0244(3) Uani 1 1 d . . . . .
Si3 Si -0.02353(8) 0.23432(6) 0.15640(6) 0.0245(3) Uani 1 1 d . . . . .
Si4 Si 0.05272(8) 0.07543(7) 0.28465(6) 0.0270(3) Uani 1 1 d . . . . .
Si5 Si 0.29945(8) 0.03063(6) 0.26808(6) 0.0248(3) Uani 1 1 d . . . . .
Si6 Si 0.53680(9) 0.35299(6) 0.27077(6) 0.0260(3) Uani 1 1 d . . . . .
Si7 Si 0.35570(8) 0.47466(6) 0.18881(6) 0.0228(3) Uani 1 1 d . . . . .
Si8 Si 0.16713(8) 0.40145(7) 0.31625(6) 0.0277(4) Uani 1 1 d . . . . .
Si9 Si 0.23368(8) 0.24227(7) 0.44929(6) 0.0270(3) Uani 1 1 d . . . . .
Si10 Si 0.47920(8) 0.20084(6) 0.42778(6) 0.0238(3) Uani 1 1 d . . . . .
Si11 Si 0.34329(9) 0.08602(7) 0.03567(6) 0.0339(4) Uani 1 1 d . . . . .
Si12 Si 0.07116(10) 0.32498(10) -0.05631(7) 0.0521(6) Uani 1 1 d . . . . .
Si13 Si -0.12966(9) 0.28482(8) 0.10472(7) 0.0354(4) Uani 1 1 d . . . . .
Si14 Si -0.00711(9) -0.04160(7) 0.30984(7) 0.0365(4) Uani 1 1 d . . . . .
Si15 Si 0.30485(9) -0.06429(7) 0.33150(6) 0.0304(4) Uani 1 1 d . . . . .
Si16 Si 0.68995(9) 0.36892(8) 0.32882(7) 0.0366(4) Uani 1 1 d . . . . .
Si17 Si 0.32667(10) 0.56741(7) 0.13288(7) 0.0350(4) Uani 1 1 d . . . . .
Si18 Si 0.15762(10) 0.51238(7) 0.31488(7) 0.0387(4) Uani 1 1 d . . . . .
Si19 Si 0.30285(9) 0.27511(7) 0.56875(7) 0.0370(4) Uani 1 1 d . . . . .
Si20 Si 0.60370(8) 0.16375(7) 0.46402(6) 0.0284(4) Uani 1 1 d . . . . .
N1 N 0.3850(2) 0.15432(18) 0.06396(16) 0.0251(10) Uani 1 1 d . . . . .
N2 N 0.1488(2) 0.3118(2) -0.03047(17) 0.0302(11) Uani 1 1 d . . . . .
N3 N -0.1098(2) 0.22865(19) 0.12588(16) 0.0258(10) Uani 1 1 d . . . . .
N4 N -0.0170(2) 0.01958(18) 0.29339(17) 0.0265(10) Uani 1 1 d . . . . .
N5 N 0.3114(2) -0.02978(18) 0.27612(16) 0.0245(10) Uani 1 1 d . . . . .
N6 N 0.6279(3) 0.38796(19) 0.28327(17) 0.0286(11) Uani 1 1 d . . . . .
N7 N 0.3839(2) 0.54101(18) 0.17351(17) 0.0253(10) Uani 1 1 d . . . . .
N8 N 0.1439(2) 0.45007(19) 0.34028(17) 0.0299(11) Uani 1 1 d . . . . .
N9 N 0.2293(2) 0.24315(18) 0.51269(16) 0.0256(10) Uani 1 1 d . . . . .
N10 N 0.5394(2) 0.18483(18) 0.47633(15) 0.0217(10) Uani 1 1 d . . . . .
O1 O 0.4014(2) 0.17670(15) 0.16916(14) 0.0306(9) Uani 1 1 d . . . . .
O2 O 0.3792(2) 0.24684(15) 0.10505(14) 0.0274(9) Uani 1 1 d . . . . .
O3 O 0.26247(19) 0.32081(15) 0.05420(13) 0.0251(8) Uani 1 1 d . . . . .
O4 O 0.14844(18) 0.33461(15) 0.06657(13) 0.0251(8) Uani 1 1 d . . . . .
O5 O 0.02714(19) 0.29499(16) 0.14733(14) 0.0290(9) Uani 1 1 d . . . . .
O6 O -0.00798(19) 0.23077(15) 0.21929(13) 0.0261(8) Uani 1 1 d . . . . .
O7 O 0.04238(19) 0.13087(15) 0.29828(14) 0.0280(9) Uani 1 1 d . . . . .
O8 O 0.12601(19) 0.07550(16) 0.32613(15) 0.0309(9) Uani 1 1 d . . . . .
O9 O 0.27837(19) 0.04439(15) 0.31907(14) 0.0271(9) Uani 1 1 d . . . . .
O10 O 0.3727(2) 0.08051(15) 0.26652(14) 0.0292(9) Uani 1 1 d . . . . .
O11 O 0.5229(2) 0.28845(15) 0.27498(14) 0.0328(9) Uani 1 1 d . . . . .
O12 O 0.4951(2) 0.36028(15) 0.21200(14) 0.0304(9) Uani 1 1 d . . . . .
O13 O 0.38143(19) 0.43599(14) 0.15843(14) 0.0246(8) Uani 1 1 d . . . . .
O14 O 0.26839(18) 0.45116(15) 0.16879(14) 0.0263(8) Uani 1 1 d . . . . .
O15 O 0.1528(2) 0.40585(15) 0.25364(14) 0.0302(9) Uani 1 1 d . . . . .
O16 O 0.1171(2) 0.34098(15) 0.32625(13) 0.0287(9) Uani 1 1 d . . . . .
O17 O 0.1591(2) 0.24051(16) 0.40879(14) 0.0301(9) Uani 1 1 d . . . . .
O18 O 0.24416(19) 0.18768(16) 0.43229(14) 0.0316(9) Uani 1 1 d . . . . .
O19 O 0.39735(19) 0.15979(15) 0.42283(14) 0.0274(9) Uani 1 1 d . . . . .
O20 O 0.49583(19) 0.19254(15) 0.37332(13) 0.0268(8) Uani 1 1 d . . . . .
C10 C 0.2621(3) 0.1458(3) 0.0993(3) 0.0434(16) Uani 1 1 d . . . . .
H10A H 0.2488 0.1606 0.1264 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.2505 0.1066 0.1013 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.2354 0.1510 0.0648 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.4498(3) 0.1896(2) 0.0526(2) 0.0274(13) Uani 1 1 d . . . . .
C12 C 0.4448(3) 0.2216(2) 0.0114(2) 0.0325(14) Uani 1 1 d . . . . .
C13 C 0.5071(4) 0.2528(3) -0.0008(3) 0.0470(17) Uani 1 1 d . . . . .
H13 H 0.5045 0.2745 -0.0289 0.056 Uiso 1 1 calc R . . . .
C14 C 0.5727(4) 0.2523(3) 0.0277(3) 0.0507(19) Uani 1 1 d . . . . .
H14 H 0.6148 0.2734 0.0191 0.061 Uiso 1 1 calc R . . . .
C15 C 0.5764(3) 0.2212(3) 0.0680(3) 0.0483(18) Uani 1 1 d . . . . .
H15 H 0.6216 0.2212 0.0872 0.058 Uiso 1 1 calc R . . . .
C16 C 0.5163(3) 0.1895(2) 0.0823(2) 0.0342(14) Uani 1 1 d . . . . .
C17 C 0.3396(4) 0.0388(3) 0.0876(3) 0.0496(18) Uani 1 1 d . . . . .
H17A H 0.3161 0.0008 0.0711 0.074 Uiso 1 1 calc R . . . .
H17B H 0.3883 0.0456 0.1095 0.074 Uiso 1 1 calc R . . . .
H17C H 0.3125 0.0453 0.1092 0.074 Uiso 1 1 calc R . . . .
C18 C 0.3939(4) 0.0733(3) -0.0057(3) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.3913 0.0951 -0.0351 0.082 Uiso 1 1 calc GR . . . .
H18B H 0.3731 0.0344 -0.0191 0.082 Uiso 1 1 calc GR . . . .
H18C H 0.4440 0.0837 0.0153 0.082 Uiso 1 1 calc GR . . . .
C19 C 0.2499(4) 0.0693(3) -0.0068(3) 0.0536(19) Uani 1 1 d . . . . .
H19A H 0.2488 0.0985 -0.0288 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.2188 0.0658 0.0152 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.2329 0.0347 -0.0290 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.1348(4) 0.2270(2) 0.0445(3) 0.0408(15) Uani 1 1 d . . . . .
H20A H 0.1474 0.2242 0.0821 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.1529 0.2050 0.0275 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.0826 0.2134 0.0297 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.1893(3) 0.3105(3) -0.0667(2) 0.0295(13) Uani 1 1 d . . . . .
C22 C 0.1702(3) 0.2619(3) -0.0983(2) 0.0383(15) Uani 1 1 d . . . . .
C23 C 0.2054(3) 0.2636(3) -0.1357(2) 0.0413(16) Uani 1 1 d . . . . .
H23 H 0.1931 0.2312 -0.1577 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2577(4) 0.3115(3) -0.1411(2) 0.0411(16) Uani 1 1 d . . . . .
H24 H 0.2797 0.3123 -0.1676 0.049 Uiso 1 1 calc R . . . .
C25 C 0.2775(4) 0.3578(3) -0.1084(2) 0.0410(16) Uani 1 1 d . . . . .
H25 H 0.3146 0.3903 -0.1118 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2450(3) 0.3589(3) -0.0700(2) 0.0317(14) Uani 1 1 d . . . . .
C27 C 0.0777(4) 0.3903(3) -0.0260(3) 0.065(2) Uani 1 1 d . . . . .
H27A H 0.0717 0.3855 0.0088 0.097 Uiso 1 1 calc GR . . . .
H27B H 0.0401 0.4008 -0.0479 0.097 Uiso 1 1 calc GR . . . .
H27C H 0.1247 0.4189 -0.0229 0.097 Uiso 1 1 calc GR . . . .
C28 C -0.0071(4) 0.2685(4) -0.0455(3) 0.071(3) Uani 1 1 d . . . . .
H28A H 0.0038 0.2631 -0.0083 0.106 Uiso 1 1 calc GR . . . .
H28B H -0.0172 0.2346 -0.0665 0.106 Uiso 1 1 calc GR . . . .
H28C H -0.0491 0.2781 -0.0558 0.106 Uiso 1 1 calc GR . . . .
C29 C 0.0551(5) 0.3282(5) -0.1279(3) 0.097(4) Uani 1 1 d . . . . .
H29A H 0.0967 0.3569 -0.1339 0.146 Uiso 1 1 calc GR . . . .
H29B H 0.0126 0.3366 -0.1424 0.146 Uiso 1 1 calc GR . . . .
H29C H 0.0474 0.2929 -0.1450 0.146 Uiso 1 1 calc GR . . . .
C30 C -0.0023(3) 0.1809(3) 0.1284(2) 0.0371(15) Uani 1 1 d . . . . .
H30A H 0.0461 0.1845 0.1482 0.056 Uiso 1 1 calc GR . . . .
H30B H -0.0049 0.1854 0.0918 0.056 Uiso 1 1 calc GR . . . .
H30C H -0.0368 0.1447 0.1306 0.056 Uiso 1 1 calc GR . . . .
C31 C -0.1677(3) 0.1755(2) 0.1195(2) 0.0272(12) Uani 1 1 d . . . . .
C32 C -0.1933(3) 0.1404(3) 0.0723(2) 0.0345(14) Uani 1 1 d . . . . .
C33 C -0.2519(3) 0.0916(3) 0.0656(2) 0.0417(16) Uani 1 1 d . . . . .
H33 H -0.2698 0.0683 0.0337 0.050 Uiso 1 1 calc R . . . .
C34 C -0.2845(3) 0.0758(3) 0.1029(3) 0.0435(16) Uani 1 1 d . . . . .
H34 H -0.3251 0.0423 0.0969 0.052 Uiso 1 1 calc R . . . .
C35 C -0.2584(3) 0.1089(3) 0.1498(3) 0.0431(16) Uani 1 1 d . . . . .
H35 H -0.2806 0.0972 0.1763 0.052 Uiso 1 1 calc R . . . .
C36 C -0.2003(3) 0.1590(2) 0.1594(2) 0.0305(13) Uani 1 1 d . . . . .
C37 C -0.2291(3) 0.2625(3) 0.0807(3) 0.055(2) Uani 1 1 d . . . . .
H37A H -0.2494 0.2471 0.1085 0.083 Uiso 1 1 calc GR . . . .
H37B H -0.2490 0.2347 0.0503 0.083 Uiso 1 1 calc GR . . . .
H37C H -0.2411 0.2940 0.0706 0.083 Uiso 1 1 calc GR . . . .
C38 C -0.0951(4) 0.3412(3) 0.1585(3) 0.0564(19) Uani 1 1 d . . . . .
H38A H -0.0449 0.3486 0.1770 0.085 Uiso 1 1 calc GR . . . .
H38B H -0.1233 0.3306 0.1829 0.085 Uiso 1 1 calc GR . . . .
H38C H -0.0988 0.3741 0.1439 0.085 Uiso 1 1 calc GR . . . .
C39 C -0.0927(4) 0.3120(3) 0.0498(3) 0.056(2) Uani 1 1 d . . . . .
H39A H -0.0405 0.3299 0.0634 0.084 Uiso 1 1 calc GR . . . .
H39B H -0.1123 0.3385 0.0346 0.084 Uiso 1 1 calc GR . . . .
H39C H -0.1062 0.2817 0.0229 0.084 Uiso 1 1 calc GR . . . .
C40 C 0.0632(4) 0.0741(3) 0.2181(2) 0.0469(17) Uani 1 1 d . . . . .
H40A H 0.1055 0.1059 0.2172 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.0206 0.0753 0.1924 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.0690 0.0405 0.2098 0.070 Uiso 1 1 calc GR . . . .
C41 C -0.0861(3) 0.0223(2) 0.2874(2) 0.0289(13) Uani 1 1 d . . . . .
C42 C -0.1404(3) 0.0040(2) 0.2390(2) 0.0366(14) Uani 1 1 d . . . . .
C43 C -0.2075(3) 0.0024(3) 0.2365(3) 0.0501(18) Uani 1 1 d . . . . .
H43 H -0.2449 -0.0110 0.2043 0.060 Uiso 1 1 calc R . . . .
C44 C -0.2217(4) 0.0193(3) 0.2779(3) 0.058(2) Uani 1 1 d . . . . .
H44 H -0.2685 0.0172 0.2747 0.069 Uiso 1 1 calc R . . . .
C45 C -0.1676(4) 0.0397(3) 0.3255(3) 0.0488(18) Uani 1 1 d . . . . .
H45 H -0.1775 0.0522 0.3545 0.059 Uiso 1 1 calc R . . . .
C46 C -0.0985(3) 0.0419(2) 0.3309(2) 0.0351(14) Uani 1 1 d . . . . .
C47 C 0.0289(4) -0.0651(3) 0.2623(3) 0.058(2) Uani 1 1 d . . . . .
H47A H 0.0344 -0.0992 0.2715 0.087 Uiso 1 1 calc R . . . .
H47B H -0.0044 -0.0713 0.2269 0.087 Uiso 1 1 calc R . . . .
H47C H 0.0755 -0.0370 0.2635 0.087 Uiso 1 1 calc R . . . .
C48 C -0.0960(4) -0.0944(3) 0.3069(3) 0.057(2) Uani 1 1 d . . . . .
H48A H -0.1180 -0.0799 0.3278 0.086 Uiso 1 1 calc GR . . . .
H48B H -0.0900 -0.1270 0.3210 0.086 Uiso 1 1 calc GR . . . .
H48C H -0.1268 -0.1043 0.2705 0.086 Uiso 1 1 calc GR . . . .
C49 C 0.0550(4) -0.0350(3) 0.3764(2) 0.0472(17) Uani 1 1 d . . . . .
H49A H 0.0364 -0.0243 0.4025 0.071 Uiso 1 1 calc GR . . . .
H49B H 0.1022 -0.0070 0.3790 0.071 Uiso 1 1 calc GR . . . .
H49C H 0.0590 -0.0701 0.3829 0.071 Uiso 1 1 calc GR . . . .
C50 C 0.2282(3) 0.0264(3) 0.2070(2) 0.0387(15) Uani 1 1 d . . . . .
H50A H 0.2241 0.0619 0.2042 0.058 Uiso 1 1 calc GR . . . .
H50B H 0.1825 -0.0016 0.2078 0.058 Uiso 1 1 calc GR . . . .
H50C H 0.2404 0.0166 0.1768 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.3274(3) -0.0532(2) 0.2347(2) 0.0286(13) Uani 1 1 d . . . . .
C52 C 0.2723(4) -0.0934(3) 0.1959(2) 0.0393(15) Uani 1 1 d . . . . .
C53 C 0.2898(4) -0.1162(3) 0.1575(3) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.2530 -0.1436 0.1311 0.068 Uiso 1 1 calc R . . . .
C54 C 0.3601(5) -0.0995(4) 0.1575(3) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.3710 -0.1151 0.1308 0.082 Uiso 1 1 calc R . . . .
C55 C 0.4133(4) -0.0612(3) 0.1952(3) 0.053(2) Uani 1 1 d . . . . .
H55 H 0.4613 -0.0506 0.1949 0.063 Uiso 1 1 calc R . . . .
C56 C 0.3991(3) -0.0367(3) 0.2347(2) 0.0350(14) Uani 1 1 d . . . . .
C57 C 0.3694(4) -0.0198(3) 0.3919(2) 0.0472(18) Uani 1 1 d . . . . .
H57A H 0.3591 0.0128 0.3958 0.071 Uiso 1 1 calc GR . . . .
H57B H 0.4181 -0.0088 0.3898 0.071 Uiso 1 1 calc GR . . . .
H57C H 0.3650 -0.0399 0.4222 0.071 Uiso 1 1 calc GR . . . .
C58 C 0.2142(4) -0.0870(3) 0.3394(3) 0.0495(18) Uani 1 1 d . . . . .
H58A H 0.2003 -0.0557 0.3393 0.074 Uiso 1 1 calc GR . . . .
H58B H 0.2147 -0.1024 0.3726 0.074 Uiso 1 1 calc GR . . . .
H58C H 0.1797 -0.1150 0.3104 0.074 Uiso 1 1 calc GR . . . .
C59 C 0.3275(4) -0.1248(3) 0.3261(3) 0.0452(17) Uani 1 1 d . . . . .
H59A H 0.3786 -0.1126 0.3299 0.068 Uiso 1 1 calc GR . . . .
H59B H 0.2994 -0.1463 0.2918 0.068 Uiso 1 1 calc GR . . . .
H59C H 0.3165 -0.1475 0.3537 0.068 Uiso 1 1 calc GR . . . .
C60 C 0.4996(4) 0.3741(3) 0.3182(2) 0.0436(16) Uani 1 1 d . . . . .
H60A H 0.4496 0.3489 0.3117 0.065 Uiso 1 1 calc GR . . . .
H60B H 0.5019 0.4113 0.3139 0.065 Uiso 1 1 calc GR . . . .
H60C H 0.5275 0.3731 0.3539 0.065 Uiso 1 1 calc GR . . . .
C61 C 0.6559(3) 0.4340(2) 0.2555(2) 0.0277(12) Uani 1 1 d . . . . .
C62 C 0.6675(3) 0.4255(3) 0.2074(2) 0.0364(15) Uani 1 1 d . . . . .
C63 C 0.6994(4) 0.4701(3) 0.1841(3) 0.0479(17) Uani 1 1 d . . . . .
H63 H 0.7078 0.4643 0.1520 0.057 Uiso 1 1 calc R . . . .
C64 C 0.7193(4) 0.5222(3) 0.2056(3) 0.0542(19) Uani 1 1 d . . . . .
H64 H 0.7421 0.5524 0.1892 0.065 Uiso 1 1 calc R . . . .
C65 C 0.7059(4) 0.5308(3) 0.2521(2) 0.0447(16) Uani 1 1 d . . . . .
H65 H 0.7182 0.5671 0.2666 0.054 Uiso 1 1 calc R . . . .
C66 C 0.6749(3) 0.4875(2) 0.2775(2) 0.0302(13) Uani 1 1 d . . . . .
C67 C 0.6930(4) 0.3035(3) 0.3062(3) 0.058(2) Uani 1 1 d . . . . .
H67A H 0.6450 0.2744 0.2971 0.087 Uiso 1 1 calc GR . . . .
H67B H 0.7257 0.2936 0.3342 0.087 Uiso 1 1 calc GR . . . .
H67C H 0.7098 0.3083 0.2753 0.087 Uiso 1 1 calc GR . . . .
C68 C 0.7800(4) 0.4244(4) 0.3428(3) 0.071(2) Uani 1 1 d . . . . .
H68A H 0.7806 0.4574 0.3598 0.106 Uiso 1 1 calc GR . . . .
H68B H 0.7913 0.4324 0.3099 0.106 Uiso 1 1 calc GR . . . .
H68C H 0.8156 0.4129 0.3660 0.106 Uiso 1 1 calc GR . . . .
C69 C 0.6670(4) 0.3596(3) 0.3913(2) 0.0418(16) Uani 1 1 d . . . . .
H69A H 0.6630 0.3928 0.4035 0.063 Uiso 1 1 calc GR . . . .
H69B H 0.7047 0.3529 0.4178 0.063 Uiso 1 1 calc GR . . . .
H69C H 0.6214 0.3284 0.3855 0.063 Uiso 1 1 calc GR . . . .
C70 C 0.3893(3) 0.4715(2) 0.2598(2) 0.0323(13) Uani 1 1 d . . . . .
H70A H 0.3739 0.4332 0.2666 0.048 Uiso 1 1 calc GR . . . .
H70B H 0.3701 0.4908 0.2788 0.048 Uiso 1 1 calc GR . . . .
H70C H 0.4417 0.4888 0.2716 0.048 Uiso 1 1 calc GR . . . .
C71 C 0.4597(3) 0.5757(2) 0.1961(2) 0.0290(13) Uani 1 1 d . . . . .
C72 C 0.5086(3) 0.5752(2) 0.1698(2) 0.0317(13) Uani 1 1 d . . . . .
C73 C 0.5808(3) 0.6098(3) 0.1928(3) 0.0431(16) Uani 1 1 d . . . . .
H73 H 0.6150 0.6099 0.1762 0.052 Uiso 1 1 calc R . . . .
C74 C 0.6030(3) 0.6431(3) 0.2379(3) 0.0474(17) Uani 1 1 d . . . . .
H74 H 0.6521 0.6666 0.2520 0.057 Uiso 1 1 calc R . . . .
C75 C 0.5558(3) 0.6435(3) 0.2634(3) 0.0441(17) Uani 1 1 d . . . . .
H75 H 0.5723 0.6670 0.2951 0.053 Uiso 1 1 calc R . . . .
C76 C 0.4832(3) 0.6095(2) 0.2434(2) 0.0342(14) Uani 1 1 d . . . . .
C77 C 0.3801(4) 0.6373(3) 0.1215(3) 0.057(2) Uani 1 1 d . . . . .
H77A H 0.3482 0.6524 0.0986 0.085 Uiso 1 1 calc R . . . .
H77B H 0.4053 0.6608 0.1550 0.085 Uiso 1 1 calc R . . . .
H77C H 0.4150 0.6357 0.1048 0.085 Uiso 1 1 calc R . . . .
C78 C 0.2819(4) 0.5245(3) 0.0679(3) 0.058(2) Uani 1 1 d . . . . .
H78A H 0.3182 0.5247 0.0519 0.087 Uiso 1 1 calc GR . . . .
H78B H 0.2498 0.5395 0.0451 0.087 Uiso 1 1 calc GR . . . .
H78C H 0.2542 0.4869 0.0727 0.087 Uiso 1 1 calc GR . . . .
C79 C 0.2581(4) 0.5714(3) 0.1620(3) 0.0535(19) Uani 1 1 d . . . . .
H79A H 0.2820 0.5952 0.1954 0.080 Uiso 1 1 calc GR . . . .
H79B H 0.2290 0.5347 0.1679 0.080 Uiso 1 1 calc GR . . . .
H79C H 0.2272 0.5865 0.1379 0.080 Uiso 1 1 calc GR . . . .
C80 C 0.2630(3) 0.4127(3) 0.3447(2) 0.0449(17) Uani 1 1 d . . . . .
H80A H 0.2735 0.3863 0.3263 0.067 Uiso 1 1 calc GR . . . .
H80B H 0.2729 0.4076 0.3819 0.067 Uiso 1 1 calc GR . . . .
H80C H 0.2932 0.4500 0.3410 0.067 Uiso 1 1 calc GR . . . .
C81 C 0.1108(3) 0.4393(2) 0.3821(2) 0.0339(14) Uani 1 1 d . . . . .
C82 C 0.0353(3) 0.4139(3) 0.3689(3) 0.0412(16) Uani 1 1 d . . . . .
C83 C 0.0055(4) 0.4076(3) 0.4098(3) 0.054(2) Uani 1 1 d . . . . .
H83 H -0.0450 0.3905 0.4018 0.065 Uiso 1 1 calc R . . . .
C84 C 0.0458(5) 0.4251(3) 0.4610(3) 0.059(2) Uani 1 1 d . . . . .
H84 H 0.0235 0.4213 0.4877 0.071 Uiso 1 1 calc R . . . .
C85 C 0.1189(4) 0.4481(3) 0.4731(3) 0.0504(19) Uani 1 1 d . . . . .
H85 H 0.1471 0.4592 0.5087 0.060 Uiso 1 1 calc R . . . .
C86 C 0.1531(4) 0.4556(2) 0.4344(2) 0.0378(15) Uani 1 1 d . . . . .
C87 C 0.2519(4) 0.5458(3) 0.3135(3) 0.0533(19) Uani 1 1 d . . . . .
H87A H 0.2847 0.5513 0.3490 0.080 Uiso 1 1 calc GR . . . .
H87B H 0.2593 0.5812 0.3001 0.080 Uiso 1 1 calc GR . . . .
H87C H 0.2612 0.5223 0.2907 0.080 Uiso 1 1 calc GR . . . .
C88 C 0.1407(5) 0.5582(3) 0.3576(3) 0.060(2) Uani 1 1 d . . . . .
H88A H 0.1751 0.5656 0.3927 0.089 Uiso 1 1 calc GR . . . .
H88B H 0.0920 0.5403 0.3599 0.089 Uiso 1 1 calc GR . . . .
H88C H 0.1461 0.5927 0.3427 0.089 Uiso 1 1 calc GR . . . .
C89 C 0.0991(4) 0.5059(3) 0.2467(3) 0.061(2) Uani 1 1 d . . . . .
H89A H 0.0490 0.4855 0.2449 0.091 Uiso 1 1 calc GR . . . .
H89B H 0.1122 0.4862 0.2229 0.091 Uiso 1 1 calc GR . . . .
H89C H 0.1054 0.5424 0.2363 0.091 Uiso 1 1 calc GR . . . .
C90 C 0.3102(3) 0.3034(3) 0.4430(3) 0.0439(16) Uani 1 1 d . . . . .
H90A H 0.3121 0.3018 0.4070 0.066 Uiso 1 1 calc GR . . . .
H90B H 0.3549 0.3038 0.4671 0.066 Uiso 1 1 calc GR . . . .
H90C H 0.3037 0.3366 0.4516 0.066 Uiso 1 1 calc GR . . . .
C91 C 0.1623(3) 0.2095(2) 0.5213(2) 0.0279(13) Uani 1 1 d . . . . .
C92 C 0.1488(3) 0.1555(2) 0.5327(2) 0.0323(14) Uani 1 1 d . . . . .
C93 C 0.0865(3) 0.1271(3) 0.5454(2) 0.0401(15) Uani 1 1 d . . . . .
H93 H 0.0768 0.0907 0.5537 0.048 Uiso 1 1 calc R . . . .
C94 C 0.0384(4) 0.1504(3) 0.5460(3) 0.0457(17) Uani 1 1 d . . . . .
H94 H -0.0036 0.1302 0.5550 0.055 Uiso 1 1 calc R . . . .
C95 C 0.0510(3) 0.2024(3) 0.5338(2) 0.0409(16) Uani 1 1 d . . . . .
H95 H 0.0174 0.2180 0.5344 0.049 Uiso 1 1 calc R . . . .
C96 C 0.1118(3) 0.2328(2) 0.5204(2) 0.0297(13) Uani 1 1 d . . . . .
C97 C 0.3763(4) 0.2510(3) 0.5721(3) 0.055(2) Uani 1 1 d . . . . .
H97A H 0.3887 0.2559 0.5394 0.083 Uiso 1 1 calc GR . . . .
H97B H 0.3602 0.2122 0.5772 0.083 Uiso 1 1 calc GR . . . .
H97C H 0.4184 0.2723 0.6015 0.083 Uiso 1 1 calc GR . . . .
C98 C 0.2716(4) 0.2601(3) 0.6278(2) 0.0526(19) Uani 1 1 d . . . . .
H98A H 0.2456 0.2829 0.6315 0.079 Uiso 1 1 calc GR . . . .
H98B H 0.3130 0.2681 0.6590 0.079 Uiso 1 1 calc GR . . . .
H98C H 0.2399 0.2214 0.6238 0.079 Uiso 1 1 calc GR . . . .
C99 C 0.3402(4) 0.3512(3) 0.5696(3) 0.0484(18) Uani 1 1 d . . . . .
H99A H 0.3009 0.3637 0.5590 0.073 Uiso 1 1 calc GR . . . .
H99B H 0.3685 0.3612 0.5452 0.073 Uiso 1 1 calc GR . . . .
H99C H 0.3708 0.3684 0.6050 0.073 Uiso 1 1 calc GR . . . .
C100 C 0.4846(3) 0.2718(2) 0.4389(2) 0.0358(14) Uani 1 1 d . . . . .
H10D H 0.4480 0.2776 0.4106 0.054 Uiso 1 1 calc GR . . . .
H10E H 0.5321 0.2980 0.4396 0.054 Uiso 1 1 calc GR . . . .
H10F H 0.4765 0.2770 0.4724 0.054 Uiso 1 1 calc GR . . . .
C101 C 0.5364(3) 0.1897(2) 0.5299(2) 0.0276(13) Uani 1 1 d . . . . .
C102 C 0.4890(3) 0.1451(2) 0.5470(2) 0.0301(13) Uani 1 1 d . . . . .
C103 C 0.4889(4) 0.1509(3) 0.5988(2) 0.0436(17) Uani 1 1 d . . . . .
H103 H 0.4580 0.1212 0.6114 0.052 Uiso 1 1 calc R . . . .
C104 C 0.5323(4) 0.1983(3) 0.6320(3) 0.055(2) Uani 1 1 d . . . . .
H104 H 0.5304 0.2014 0.6668 0.066 Uiso 1 1 calc R . . . .
C105 C 0.5786(4) 0.2414(3) 0.6147(3) 0.0517(19) Uani 1 1 d . . . . .
H105 H 0.6096 0.2737 0.6381 0.062 Uiso 1 1 calc R . . . .
C106 C 0.5804(3) 0.2383(3) 0.5632(2) 0.0394(15) Uani 1 1 d . . . . .
C107 C 0.6551(4) 0.1489(3) 0.5262(3) 0.0533(19) Uani 1 1 d . . . . .
H10G H 0.6248 0.1151 0.5364 0.080 Uiso 1 1 calc GR . . . .
H10H H 0.6707 0.1792 0.5536 0.080 Uiso 1 1 calc GR . . . .
H10I H 0.6971 0.1445 0.5215 0.080 Uiso 1 1 calc GR . . . .
C108 C 0.6669(3) 0.2180(3) 0.4371(3) 0.0464(17) Uani 1 1 d . . . . .
H10J H 0.6403 0.2253 0.4035 0.070 Uiso 1 1 calc GR . . . .
H10K H 0.7030 0.2056 0.4318 0.070 Uiso 1 1 calc GR . . . .
H10L H 0.6905 0.2516 0.4617 0.070 Uiso 1 1 calc GR . . . .
C109 C 0.5611(4) 0.1002(3) 0.4180(2) 0.0435(16) Uani 1 1 d . . . . .
H10M H 0.5273 0.0717 0.4316 0.065 Uiso 1 1 calc GR . . . .
H10N H 0.5979 0.0880 0.4140 0.065 Uiso 1 1 calc GR . . . .
H10O H 0.5355 0.1071 0.3839 0.065 Uiso 1 1 calc GR . . . .
C111 C 0.6313(4) 0.2884(3) 0.5473(3) 0.0526(19) Uani 1 1 d . . . . .
H111 H 0.6220 0.2820 0.5087 0.063 Uiso 1 1 calc R . . . .
C112 C 0.7095(5) 0.2984(4) 0.5740(3) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.7181 0.2659 0.5659 0.134 Uiso 1 1 calc GR . . . .
H11B H 0.7204 0.3057 0.6119 0.134 Uiso 1 1 calc GR . . . .
H11C H 0.7403 0.3299 0.5612 0.134 Uiso 1 1 calc GR . . . .
C113 C 0.6176(5) 0.3391(3) 0.5584(3) 0.082(3) Uani 1 1 d . . . . .
H11D H 0.5664 0.3312 0.5440 0.122 Uiso 1 1 calc GR . . . .
H11E H 0.6446 0.3694 0.5421 0.122 Uiso 1 1 calc GR . . . .
H11F H 0.6330 0.3495 0.5963 0.122 Uiso 1 1 calc GR . . . .
C114 C 0.4403(3) 0.0912(2) 0.5136(2) 0.0323(13) Uani 1 1 d . . . . .
H114 H 0.4441 0.0949 0.4774 0.039 Uiso 1 1 calc R . . . .
C115 C 0.3620(4) 0.0763(3) 0.5104(3) 0.0508(18) Uani 1 1 d . . . . .
H11G H 0.3496 0.1081 0.5025 0.076 Uiso 1 1 calc GR . . . .
H11H H 0.3550 0.0655 0.5440 0.076 Uiso 1 1 calc GR . . . .
H11I H 0.3312 0.0459 0.4827 0.076 Uiso 1 1 calc GR . . . .
C116 C 0.4631(4) 0.0453(3) 0.5338(3) 0.0484(17) Uani 1 1 d . . . . .
H11J H 0.5095 0.0513 0.5291 0.073 Uiso 1 1 calc GR . . . .
H11K H 0.4273 0.0102 0.5142 0.073 Uiso 1 1 calc GR . . . .
H11L H 0.4670 0.0446 0.5710 0.073 Uiso 1 1 calc GR . . . .
C121 C 0.3750(3) 0.2243(3) -0.0208(2) 0.0387(15) Uani 1 1 d . . . . .
H121 H 0.3372 0.2038 -0.0044 0.046 Uiso 1 1 calc R . . . .
C122 C 0.3797(4) 0.2828(3) -0.0218(3) 0.054(2) Uani 1 1 d . . . . .
H12A H 0.4026 0.3022 0.0138 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.3314 0.2826 -0.0351 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.4079 0.3014 -0.0445 0.081 Uiso 1 1 calc GR . . . .
C123 C 0.3522(4) 0.1968(3) -0.0768(3) 0.057(2) Uani 1 1 d . . . . .
H12D H 0.3498 0.1593 -0.0759 0.086 Uiso 1 1 calc GR . . . .
H12E H 0.3871 0.2174 -0.0943 0.086 Uiso 1 1 calc GR . . . .
H12F H 0.3050 0.1962 -0.0961 0.086 Uiso 1 1 calc GR . . . .
C161 C 0.5261(3) 0.1583(3) 0.1284(3) 0.0431(16) Uani 1 1 d . . . . .
H161 H 0.4780 0.1378 0.1329 0.052 Uiso 1 1 calc R . . . .
C162 C 0.5580(4) 0.1166(3) 0.1210(3) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.5276 0.0916 0.0890 0.098 Uiso 1 1 calc GR . . . .
H16B H 0.5605 0.0958 0.1511 0.098 Uiso 1 1 calc GR . . . .
H16C H 0.6062 0.1360 0.1182 0.098 Uiso 1 1 calc GR . . . .
C163 C 0.5739(4) 0.1972(3) 0.1789(3) 0.0516(19) Uani 1 1 d . . . . .
H16D H 0.5557 0.2256 0.1825 0.077 Uiso 1 1 calc GR . . . .
H16E H 0.6230 0.2144 0.1772 0.077 Uiso 1 1 calc GR . . . .
H16F H 0.5734 0.1765 0.2091 0.077 Uiso 1 1 calc GR . . . .
C221 C 0.1160(4) 0.2071(3) -0.0924(3) 0.059(2) Uani 1 1 d . . . . .
H221 H 0.0921 0.2140 -0.0674 0.071 Uiso 1 1 calc R . . . .
C222 C 0.1547(5) 0.1698(3) -0.0684(4) 0.091(3) Uani 1 1 d . . . . .
H22A H 0.1956 0.1904 -0.0380 0.136 Uiso 1 1 calc GR . . . .
H22B H 0.1715 0.1573 -0.0945 0.136 Uiso 1 1 calc GR . . . .
H22C H 0.1215 0.1382 -0.0575 0.136 Uiso 1 1 calc GR . . . .
C223 C 0.0575(5) 0.1779(5) -0.1440(4) 0.131(5) Uani 1 1 d . . . . .
H22D H 0.0297 0.2002 -0.1569 0.197 Uiso 1 1 calc GR . . . .
H22E H 0.0257 0.1422 -0.1380 0.197 Uiso 1 1 calc GR . . . .
H22F H 0.0797 0.1728 -0.1700 0.197 Uiso 1 1 calc GR . . . .
C261 C 0.2712(4) 0.4118(3) -0.0353(2) 0.0380(15) Uani 1 1 d . . . . .
H261 H 0.2441 0.4048 -0.0093 0.046 Uiso 1 1 calc R . . . .
C262 C 0.2561(5) 0.4556(3) -0.0662(3) 0.067(2) Uani 1 1 d . . . . .
H26A H 0.2050 0.4422 -0.0855 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.2840 0.4646 -0.0909 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.2696 0.4883 -0.0422 0.100 Uiso 1 1 calc GR . . . .
C263 C 0.3503(4) 0.4301(3) -0.0049(3) 0.0489(18) Uani 1 1 d . . . . .
H26D H 0.3583 0.4003 0.0138 0.073 Uiso 1 1 calc GR . . . .
H26E H 0.3646 0.4621 0.0203 0.073 Uiso 1 1 calc GR . . . .
H26F H 0.3787 0.4397 -0.0292 0.073 Uiso 1 1 calc GR . . . .
C321 C -0.1591(4) 0.1552(3) 0.0286(2) 0.0443(17) Uani 1 1 d . . . . .
H321 H -0.1137 0.1884 0.0423 0.053 Uiso 1 1 calc R . . . .
C322 C -0.2085(4) 0.1693(3) -0.0180(2) 0.062(2) Uani 1 1 d . . . . .
H32A H -0.2261 0.1945 -0.0053 0.093 Uiso 1 1 calc GR . . . .
H32B H -0.2491 0.1357 -0.0363 0.093 Uiso 1 1 calc GR . . . .
H32C H -0.1818 0.1866 -0.0421 0.093 Uiso 1 1 calc GR . . . .
C323 C -0.1406(4) 0.1097(3) 0.0107(3) 0.065(2) Uani 1 1 d . . . . .
H32D H -0.1141 0.0977 0.0412 0.097 Uiso 1 1 calc GR . . . .
H32E H -0.1110 0.1231 -0.0125 0.097 Uiso 1 1 calc GR . . . .
H32F H -0.1848 0.0788 -0.0082 0.097 Uiso 1 1 calc GR . . . .
C361 C -0.1747(3) 0.1943(2) 0.2116(2) 0.0312(13) Uani 1 1 d . . . . .
H361 H -0.1317 0.2275 0.2119 0.037 Uiso 1 1 calc R . . . .
C362 C -0.1526(4) 0.1639(3) 0.2576(2) 0.0447(17) Uani 1 1 d . . . . .
H36A H -0.1200 0.1484 0.2510 0.067 Uiso 1 1 calc GR . . . .
H36B H -0.1953 0.1344 0.2614 0.067 Uiso 1 1 calc GR . . . .
H36C H -0.1284 0.1895 0.2898 0.067 Uiso 1 1 calc GR . . . .
C363 C -0.2320(3) 0.2134(3) 0.2189(3) 0.0516(19) Uani 1 1 d . . . . .
H36D H -0.2457 0.2331 0.1896 0.077 Uiso 1 1 calc GR . . . .
H36E H -0.2128 0.2378 0.2517 0.077 Uiso 1 1 calc GR . . . .
H36F H -0.2742 0.1816 0.2200 0.077 Uiso 1 1 calc GR . . . .
C421 C -0.1282(4) -0.0123(3) 0.1898(2) 0.0437(16) Uani 1 1 d . . . . .
H421 H -0.0795 -0.0132 0.1999 0.052 Uiso 1 1 calc R . . . .
C422 C -0.1288(4) 0.0306(3) 0.1524(3) 0.061(2) Uani 1 1 d . . . . .
H42A H -0.0978 0.0670 0.1713 0.092 Uiso 1 1 calc GR . . . .
H42B H -0.1778 0.0286 0.1378 0.092 Uiso 1 1 calc GR . . . .
H42C H -0.1113 0.0237 0.1240 0.092 Uiso 1 1 calc GR . . . .
C423 C -0.1827(5) -0.0699(3) 0.1627(3) 0.079(3) Uani 1 1 d . . . . .
H42D H -0.1819 -0.0968 0.1876 0.119 Uiso 1 1 calc GR . . . .
H42E H -0.1699 -0.0797 0.1328 0.119 Uiso 1 1 calc GR . . . .
H42F H -0.2308 -0.0697 0.1505 0.119 Uiso 1 1 calc GR . . . .
C461 C -0.0415(3) 0.0661(3) 0.3834(2) 0.0389(15) Uani 1 1 d . . . . .
H461 H 0.0049 0.0676 0.3797 0.047 Uiso 1 1 calc R . . . .
C462 C -0.0577(4) 0.0304(3) 0.4259(3) 0.0536(19) Uani 1 1 d . . . . .
H46A H -0.0636 -0.0068 0.4152 0.080 Uiso 1 1 calc GR . . . .
H46B H -0.1018 0.0295 0.4316 0.080 Uiso 1 1 calc GR . . . .
H46C H -0.0180 0.0454 0.4585 0.080 Uiso 1 1 calc GR . . . .
C463 C -0.0317(4) 0.1245(3) 0.3991(3) 0.0437(16) Uani 1 1 d . . . . .
H46D H -0.0258 0.1461 0.3700 0.066 Uiso 1 1 calc GR . . . .
H46E H 0.0108 0.1410 0.4297 0.066 Uiso 1 1 calc GR . . . .
H46F H -0.0740 0.1238 0.4079 0.066 Uiso 1 1 calc GR . . . .
C521 C 0.1937(3) -0.1130(3) 0.1932(2) 0.0427(16) Uani 1 1 d . . . . .
H521 H 0.1896 -0.0896 0.2203 0.051 Uiso 1 1 calc R . . . .
C522 C 0.1477(4) -0.1078(3) 0.1394(3) 0.062(2) Uani 1 1 d . . . . .
H52A H 0.1687 -0.0706 0.1306 0.094 Uiso 1 1 calc GR . . . .
H52B H 0.0991 -0.1153 0.1404 0.094 Uiso 1 1 calc GR . . . .
H52C H 0.1460 -0.1341 0.1129 0.094 Uiso 1 1 calc GR . . . .
C523 C 0.1638(4) -0.1731(3) 0.2043(3) 0.067(2) Uani 1 1 d . . . . .
H52D H 0.1924 -0.1768 0.2388 0.101 Uiso 1 1 calc GR . . . .
H52E H 0.1661 -0.1969 0.1775 0.101 Uiso 1 1 calc GR . . . .
H52F H 0.1140 -0.1838 0.2038 0.101 Uiso 1 1 calc GR . . . .
C561 C 0.4624(3) 0.0040(3) 0.2768(2) 0.0402(16) Uani 1 1 d . . . . .
H561 H 0.4431 0.0189 0.3006 0.048 Uiso 1 1 calc R . . . .
C562 C 0.5074(4) 0.0523(3) 0.2540(3) 0.057(2) Uani 1 1 d . . . . .
H56A H 0.4760 0.0670 0.2301 0.086 Uiso 1 1 calc GR . . . .
H56B H 0.5333 0.0400 0.2350 0.086 Uiso 1 1 calc GR . . . .
H56C H 0.5418 0.0809 0.2825 0.086 Uiso 1 1 calc GR . . . .
C563 C 0.5086(4) -0.0233(3) 0.3095(3) 0.056(2) Uani 1 1 d . . . . .
H56D H 0.4797 -0.0524 0.3259 0.084 Uiso 1 1 calc GR . . . .
H56E H 0.5483 0.0038 0.3368 0.084 Uiso 1 1 calc GR . . . .
H56F H 0.5275 -0.0391 0.2871 0.084 Uiso 1 1 calc GR . . . .
C621 C 0.6455(4) 0.3681(3) 0.1803(2) 0.0452(17) Uani 1 1 d . . . . .
H621 H 0.6220 0.3407 0.2017 0.054 Uiso 1 1 calc R . . . .
C622 C 0.5913(4) 0.3600(3) 0.1259(3) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.5538 0.3720 0.1288 0.087 Uiso 1 1 calc GR . . . .
H62B H 0.5697 0.3212 0.1119 0.087 Uiso 1 1 calc GR . . . .
H62C H 0.6157 0.3817 0.1024 0.087 Uiso 1 1 calc GR . . . .
C623 C 0.7099(5) 0.3582(3) 0.1756(3) 0.069(2) Uani 1 1 d . . . . .
H62D H 0.7441 0.3635 0.2104 0.103 Uiso 1 1 calc GR . . . .
H62E H 0.7329 0.3840 0.1538 0.103 Uiso 1 1 calc GR . . . .
H62F H 0.6943 0.3207 0.1594 0.103 Uiso 1 1 calc GR . . . .
C661 C 0.6582(3) 0.5000(2) 0.3261(2) 0.0364(15) Uani 1 1 d . . . . .
H661 H 0.6435 0.4654 0.3426 0.044 Uiso 1 1 calc R . . . .
C662 C 0.7232(5) 0.5427(3) 0.3662(3) 0.074(3) Uani 1 1 d . . . . .
H66A H 0.7624 0.5299 0.3755 0.111 Uiso 1 1 calc GR . . . .
H66B H 0.7106 0.5483 0.3977 0.111 Uiso 1 1 calc GR . . . .
H66C H 0.7383 0.5773 0.3513 0.111 Uiso 1 1 calc GR . . . .
C663 C 0.5954(4) 0.5180(3) 0.3121(3) 0.058(2) Uani 1 1 d . . . . .
H66D H 0.5560 0.4920 0.2837 0.087 Uiso 1 1 calc GR . . . .
H66E H 0.6106 0.5545 0.3007 0.087 Uiso 1 1 calc GR . . . .
H66F H 0.5795 0.5190 0.3428 0.087 Uiso 1 1 calc GR . . . .
C721 C 0.4875(3) 0.5414(3) 0.1185(2) 0.0369(15) Uani 1 1 d . . . . .
H721 H 0.4356 0.5171 0.1097 0.044 Uiso 1 1 calc R . . . .
C722 C 0.4971(4) 0.5762(3) 0.0737(3) 0.0549(19) Uani 1 1 d . . . . .
H72A H 0.4669 0.5973 0.0693 0.082 Uiso 1 1 calc GR . . . .
H72B H 0.4832 0.5523 0.0413 0.082 Uiso 1 1 calc GR . . . .
H72C H 0.5473 0.6014 0.0819 0.082 Uiso 1 1 calc GR . . . .
C723 C 0.5298(4) 0.5044(3) 0.1221(3) 0.0499(18) Uani 1 1 d . . . . .
H72D H 0.5229 0.4815 0.1503 0.075 Uiso 1 1 calc GR . . . .
H72E H 0.5807 0.5272 0.1294 0.075 Uiso 1 1 calc GR . . . .
H72F H 0.5124 0.4810 0.0888 0.075 Uiso 1 1 calc GR . . . .
C761 C 0.4325(3) 0.6115(2) 0.2736(2) 0.0378(15) Uani 1 1 d . . . . .
H761 H 0.3852 0.5806 0.2577 0.045 Uiso 1 1 calc R . . . .
C762 C 0.4204(4) 0.6651(3) 0.2697(3) 0.062(2) Uani 1 1 d . . . . .
H76A H 0.4025 0.6696 0.2328 0.093 Uiso 1 1 calc GR . . . .
H76B H 0.4658 0.6960 0.2865 0.093 Uiso 1 1 calc GR . . . .
H76C H 0.3854 0.6640 0.2875 0.093 Uiso 1 1 calc GR . . . .
C763 C 0.4610(4) 0.6037(3) 0.3311(3) 0.055(2) Uani 1 1 d . . . . .
H76D H 0.4738 0.5718 0.3329 0.082 Uiso 1 1 calc GR . . . .
H76E H 0.4240 0.5980 0.3481 0.082 Uiso 1 1 calc GR . . . .
H76F H 0.5034 0.6364 0.3489 0.082 Uiso 1 1 calc GR . . . .
C821 C -0.0138(3) 0.3924(3) 0.3137(3) 0.0456(17) Uani 1 1 d . . . . .
H821 H 0.0170 0.3958 0.2906 0.055 Uiso 1 1 calc R . . . .
C822 C -0.0582(5) 0.4258(4) 0.2939(3) 0.078(3) Uani 1 1 d . . . . .
H82A H -0.0267 0.4647 0.2986 0.116 Uiso 1 1 calc GR . . . .
H82B H -0.0923 0.4205 0.3136 0.116 Uiso 1 1 calc GR . . . .
H82C H -0.0844 0.4139 0.2567 0.116 Uiso 1 1 calc GR . . . .
C823 C -0.0612(4) 0.3315(3) 0.3097(3) 0.069(2) Uani 1 1 d . . . . .
H82D H -0.0312 0.3113 0.3246 0.104 Uiso 1 1 calc GR . . . .
H82E H -0.0872 0.3170 0.2729 0.104 Uiso 1 1 calc GR . . . .
H82F H -0.0955 0.3272 0.3290 0.104 Uiso 1 1 calc GR . . . .
C861 C 0.2333(4) 0.4779(3) 0.4510(2) 0.0476(18) Uani 1 1 d . . . . .
H861 H 0.2489 0.4865 0.4191 0.057 Uiso 1 1 calc R . . . .
C862 C 0.2694(5) 0.5307(3) 0.4902(3) 0.068(2) Uani 1 1 d . . . . .
H86A H 0.2520 0.5584 0.4752 0.102 Uiso 1 1 calc GR . . . .
H86B H 0.3214 0.5445 0.4974 0.102 Uiso 1 1 calc GR . . . .
H86C H 0.2576 0.5225 0.5229 0.102 Uiso 1 1 calc GR . . . .
C863 C 0.2600(4) 0.4347(3) 0.4758(3) 0.057(2) Uani 1 1 d . . . . .
H86D H 0.2370 0.4008 0.4516 0.085 Uiso 1 1 calc GR . . . .
H86E H 0.2481 0.4276 0.5086 0.085 Uiso 1 1 calc GR . . . .
H86F H 0.3120 0.4482 0.4831 0.085 Uiso 1 1 calc GR . . . .
C921 C 0.1979(3) 0.1270(3) 0.5305(2) 0.0380(15) Uani 1 1 d . . . . .
H921 H 0.2385 0.1531 0.5196 0.046 Uiso 1 1 calc R . . . .
C922 C 0.1598(4) 0.0769(3) 0.4900(3) 0.0468(17) Uani 1 1 d . . . . .
H92A H 0.1371 0.0869 0.4566 0.070 Uiso 1 1 calc GR . . . .
H92B H 0.1232 0.0489 0.5018 0.070 Uiso 1 1 calc GR . . . .
H92C H 0.1945 0.0625 0.4855 0.070 Uiso 1 1 calc GR . . . .
C923 C 0.2297(4) 0.1106(3) 0.5845(3) 0.0524(18) Uani 1 1 d . . . . .
H92D H 0.2583 0.1436 0.6097 0.079 Uiso 1 1 calc GR . . . .
H92E H 0.2602 0.0915 0.5811 0.079 Uiso 1 1 calc GR . . . .
H92F H 0.1908 0.0864 0.5969 0.079 Uiso 1 1 calc GR . . . .
C961 C 0.1224(3) 0.2901(3) 0.5069(2) 0.0353(14) Uani 1 1 d . . . . .
H961 H 0.1665 0.3050 0.4957 0.042 Uiso 1 1 calc R . . . .
C962 C 0.1331(4) 0.3282(3) 0.5545(3) 0.0509(18) Uani 1 1 d . . . . .
H96A H 0.1766 0.3313 0.5821 0.076 Uiso 1 1 calc GR . . . .
H96B H 0.0918 0.3130 0.5676 0.076 Uiso 1 1 calc GR . . . .
H96C H 0.1378 0.3645 0.5442 0.076 Uiso 1 1 calc GR . . . .
C963 C 0.0593(3) 0.2903(3) 0.4617(3) 0.0461(17) Uani 1 1 d . . . . .
H96D H 0.0487 0.2628 0.4329 0.069 Uiso 1 1 calc GR . . . .
H96E H 0.0717 0.3265 0.4496 0.069 Uiso 1 1 calc GR . . . .
H96F H 0.0172 0.2817 0.4738 0.069 Uiso 1 1 calc GR . . . .
C131 C 0.0193(5) 0.5138(5) 0.9153(5) 0.083(5) Uiso 0.5 1 d D . P . .
C132 C 0.0670(7) 0.5453(5) 0.9619(4) 0.096(6) Uiso 0.5 1 d G . P . .
H132 H 0.0496 0.5529 0.9888 0.115 Uiso 0.5 1 calc R . P . .
C133 C 0.1402(7) 0.5658(5) 0.9690(4) 0.107(7) Uiso 0.5 1 d G . P . .
H133 H 0.1728 0.5873 1.0008 0.128 Uiso 0.5 1 calc R . P . .
C134 C 0.1656(5) 0.5546(5) 0.9297(5) 0.088(6) Uiso 0.5 1 d G . P . .
H134 H 0.2156 0.5686 0.9346 0.106 Uiso 0.5 1 calc R . P . .
C135 C 0.1179(7) 0.5231(5) 0.8832(5) 0.095(6) Uiso 0.5 1 d G . P . .
H135 H 0.1353 0.5155 0.8563 0.114 Uiso 0.5 1 calc R . P . .
C136 C 0.0447(6) 0.5026(5) 0.8760(4) 0.091(6) Uiso 0.5 1 d G . P . .
H136 H 0.0121 0.4811 0.8442 0.109 Uiso 0.5 1 calc R . P . .
C137 C -0.0428(14) 0.5080(12) 0.9164(11) 0.150(10) Uiso 0.5 1 d D . P . .
H13A H -0.0787 0.4859 0.8842 0.225 Uiso 0.5 1 calc R . P . .
H13B H -0.0524 0.4896 0.9467 0.225 Uiso 0.5 1 calc R . P . .
H13C H -0.0452 0.5440 0.9190 0.225 Uiso 0.5 1 calc R . P . .
C141 C 0.9805(4) 0.4012(4) 0.5809(3) 0.114(4) Uiso 1 1 d . . . . .
C142 C 0.9513(5) 0.3445(4) 0.5703(3) 0.123(4) Uiso 1 1 d G . . . .
H142 H 0.9734 0.3235 0.5917 0.148 Uiso 1 1 calc R . . . .
C143 C 0.8898(5) 0.3184(3) 0.5285(4) 0.174(6) Uiso 1 1 d G . . . .
H143 H 0.8698 0.2797 0.5213 0.209 Uiso 1 1 calc R . . . .
C144 C 0.8574(4) 0.3491(4) 0.4972(3) 0.164(6) Uiso 1 1 d G . . . .
H144 H 0.8153 0.3313 0.4686 0.197 Uiso 1 1 calc R . . . .
C145 C 0.8866(5) 0.4058(4) 0.5078(3) 0.141(5) Uiso 1 1 d G . . . .
H145 H 0.8644 0.4268 0.4864 0.169 Uiso 1 1 calc R . . . .
C146 C 0.9481(5) 0.4319(3) 0.5496(3) 0.102(3) Uiso 1 1 d G . . . .
H146 H 0.9680 0.4706 0.5568 0.123 Uiso 1 1 calc R . . . .
C147 C 1.0450(8) 0.4294(6) 0.6198(6) 0.173(6) Uiso 1 1 d . . . . .
H14A H 1.0562 0.4688 0.6210 0.260 Uiso 1 1 calc R . . . .
H14B H 1.0410 0.4175 0.6537 0.260 Uiso 1 1 calc R . . . .
H14C H 1.0833 0.4217 0.6119 0.260 Uiso 1 1 calc R . . . .
C151 C 0.4726(4) 0.0733(3) 0.8878(3) 0.050(3) Uiso 0.65 1 d . . P A 2
C152 C 0.5075(5) 0.1297(3) 0.9012(3) 0.070(4) Uiso 0.65 1 d G . P A 2
H152 H 0.4907 0.1535 0.8801 0.084 Uiso 0.65 1 calc R . P A 2
C153 C 0.5670(4) 0.1511(3) 0.9453(3) 0.068(3) Uiso 0.65 1 d G . P A 2
H153 H 0.5908 0.1896 0.9544 0.081 Uiso 0.65 1 calc R . P A 2
C154 C 0.5915(4) 0.1163(4) 0.9762(3) 0.075(4) Uiso 0.65 1 d G . P A 2
H154 H 0.6322 0.1310 1.0063 0.090 Uiso 0.65 1 calc R . P A 2
C155 C 0.5567(5) 0.0600(4) 0.9628(3) 0.082(6) Uiso 0.65 1 d G . P A 2
H155 H 0.5735 0.0361 0.9839 0.098 Uiso 0.65 1 calc R . P A 2
C156 C 0.4972(5) 0.0385(2) 0.9187(3) 0.055(3) Uiso 0.65 1 d G . P A 2
H156 H 0.4733 0.0000 0.9096 0.066 Uiso 0.65 1 calc R . P A 2
C157 C 0.4092(10) 0.0503(8) 0.8412(8) 0.098(7) Uiso 0.65 1 d . . P A 2
H15A H 0.3915 0.0103 0.8376 0.147 Uiso 0.65 1 calc R . P A 2
H15B H 0.3717 0.0618 0.8449 0.147 Uiso 0.65 1 calc R . P A 2
H15C H 0.4223 0.0635 0.8100 0.147 Uiso 0.65 1 calc R . P A 2
C51A C 0.5217(8) 0.0783(7) 0.9286(6) 0.069(7) Uiso 0.35 1 d D . P B 1
C52A C 0.5212(9) 0.1302(6) 0.9233(7) 0.062(6) Uiso 0.35 1 d G . P B 1
H52G H 0.5561 0.1605 0.9477 0.075 Uiso 0.35 1 calc R . P B 1
C53A C 0.4696(12) 0.1378(7) 0.8822(9) 0.178(19) Uiso 0.35 1 d G . P B 1
H53A H 0.4693 0.1733 0.8786 0.214 Uiso 0.35 1 calc R . P B 1
C54A C 0.4186(11) 0.0935(10) 0.8464(7) 0.089(8) Uiso 0.35 1 d G . P B 1
H54A H 0.3833 0.0987 0.8184 0.107 Uiso 0.35 1 calc R . P B 1
C55A C 0.4190(10) 0.0416(8) 0.8517(7) 0.12(2) Uiso 0.35 1 d G . P B 1
H55A H 0.3841 0.0113 0.8273 0.149 Uiso 0.35 1 calc R . P B 1
C56A C 0.4706(10) 0.0339(5) 0.8928(7) 0.061(6) Uiso 0.35 1 d G . P B 1
H56G H 0.4709 -0.0016 0.8964 0.073 Uiso 0.35 1 calc R . P B 1
C57A C 0.5763(19) 0.0759(16) 0.9741(12) 0.100(11) Uiso 0.35 1 d D . P B 1
H57D H 0.5734 0.0383 0.9753 0.150 Uiso 0.35 1 calc R . P B 1
H57E H 0.6236 0.0999 0.9722 0.150 Uiso 0.35 1 calc R . P B 1
H57F H 0.5690 0.0881 1.0058 0.150 Uiso 0.35 1 calc R . P B 1
C181 C 0.0886(6) 0.2718(6) 0.7048(6) 0.098(6) Uiso 0.5 1 d . . P . .
C182 C 0.0391(9) 0.2284(6) 0.6673(5) 0.095(6) Uiso 0.5 1 d DG . P . .
H182 H 0.0550 0.2075 0.6488 0.113 Uiso 0.5 1 calc R . P . .
C183 C -0.0337(8) 0.2156(6) 0.6569(5) 0.126(8) Uiso 0.5 1 d G . P . .
H183 H -0.0675 0.1860 0.6313 0.151 Uiso 0.5 1 calc R . P . .
C184 C -0.0570(7) 0.2462(7) 0.6840(7) 0.154(11) Uiso 0.5 1 d G . P . .
H184 H -0.1068 0.2375 0.6769 0.184 Uiso 0.5 1 calc R . P . .
C185 C -0.0075(10) 0.2895(7) 0.7215(6) 0.140(10) Uiso 0.5 1 d G . P . .
H185 H -0.0235 0.3104 0.7401 0.168 Uiso 0.5 1 calc R . P . .
C186 C 0.0652(9) 0.3023(5) 0.7319(5) 0.105(7) Uiso 0.5 1 d G . P . .
H186 H 0.0991 0.3319 0.7575 0.126 Uiso 0.5 1 calc R . P . .
C187 C 0.1491(14) 0.2903(12) 0.7122(11) 0.162(11) Uiso 0.5 1 d D . P . .
H18D H 0.1714 0.3204 0.7408 0.243 Uiso 0.5 1 calc R . P . .
H18E H 0.1684 0.2622 0.7217 0.243 Uiso 0.5 1 calc R . P . .
H18F H 0.1595 0.3043 0.6804 0.243 Uiso 0.5 1 calc R . P . .
C191 C 0.3524(4) 0.1860(3) 0.7604(3) 0.087(3) Uiso 1 1 d . . . . .
C192 C 0.3298(3) 0.1380(3) 0.7276(3) 0.106(3) Uiso 1 1 d G . . . .
H192 H 0.2801 0.1168 0.7123 0.128 Uiso 1 1 calc R . . . .
C193 C 0.3799(5) 0.1209(3) 0.7172(3) 0.120(4) Uiso 1 1 d G . . . .
H193 H 0.3644 0.0881 0.6948 0.144 Uiso 1 1 calc R . . . .
C194 C 0.4525(4) 0.1519(3) 0.7396(3) 0.126(4) Uiso 1 1 d G . . . .
H194 H 0.4867 0.1402 0.7325 0.152 Uiso 1 1 calc R . . . .
C195 C 0.4751(3) 0.1999(3) 0.7724(3) 0.132(4) Uiso 1 1 d G . . . .
H195 H 0.5248 0.2211 0.7877 0.159 Uiso 1 1 calc R . . . .
C196 C 0.4251(4) 0.2170(2) 0.7828(3) 0.100(3) Uiso 1 1 d G . . . .
H196 H 0.4405 0.2498 0.8052 0.121 Uiso 1 1 calc R . . . .
C197 C 0.2993(6) 0.2021(5) 0.7706(4) 0.107(4) Uiso 1 1 d . . . . .
H19D H 0.3228 0.2365 0.7941 0.160 Uiso 1 1 calc R . . . .
H19E H 0.2690 0.2073 0.7376 0.160 Uiso 1 1 calc R . . . .
H19F H 0.2697 0.1736 0.7869 0.160 Uiso 1 1 calc R . . . .
C201 C 0.2815(5) 0.2294(4) 0.2663(4) 0.043(3) Uiso 0.5 1 d . . P . .
C202 C 0.3061(5) 0.2548(5) 0.2264(4) 0.066(4) Uiso 0.5 1 d G . P . .
H202 H 0.3434 0.2488 0.2176 0.079 Uiso 0.5 1 calc R . P . .
C203 C 0.2763(6) 0.2891(5) 0.1992(4) 0.088(6) Uiso 0.5 1 d G . P . .
H203 H 0.2932 0.3065 0.1719 0.106 Uiso 0.5 1 calc R . P . .
C204 C 0.2217(6) 0.2980(5) 0.2120(5) 0.087(6) Uiso 0.5 1 d G . P . .
H204 H 0.2013 0.3214 0.1934 0.105 Uiso 0.5 1 calc R . P . .
C205 C 0.1971(6) 0.2725(5) 0.2520(5) 0.109(7) Uiso 0.5 1 d G . P . .
H205 H 0.1598 0.2785 0.2607 0.130 Uiso 0.5 1 calc R . P . .
C206 C 0.2269(6) 0.2382(5) 0.2791(4) 0.079(5) Uiso 0.5 1 d G . P . .
H206 H 0.2100 0.2208 0.3064 0.095 Uiso 0.5 1 calc R . P . .
C207 C 0.3057(13) 0.1945(10) 0.2888(9) 0.124(8) Uiso 0.5 1 d . . P . .
H20D H 0.2831 0.1804 0.3159 0.186 Uiso 0.5 1 calc R . P . .
H20E H 0.2948 0.1641 0.2627 0.186 Uiso 0.5 1 calc R . P . .
H20F H 0.3577 0.2125 0.3048 0.186 Uiso 0.5 1 calc R . P . .
C211 C 0.5201(9) 0.4838(8) 0.5386(7) 0.072(5) Uiso 0.5 1 d . . P . .
C212 C 0.4713(18) 0.4627(15) 0.4303(14) 0.067(9) Uiso 0.25 1 d . . P . .
C213 C 0.4921(12) 0.4319(9) 0.4553(9) 0.099(6) Uiso 0.5 1 d . . P . .
C214 C 0.515(2) 0.4474(16) 0.5100(15) 0.075(10) Uiso 0.25 1 d . . P . .
C215 C 0.4957(16) 0.4751(13) 0.4784(12) 0.053(7) Uiso 0.25 1 d . . P . .
C71A C 0.2649(9) 0.7282(8) 0.1972(7) 0.118(8) Uiso 0.5 1 d D . P C 2
C72A C 0.2171(13) 0.6977(10) 0.2228(6) 0.197(17) Uiso 0.5 1 d DG . P C 2
H72G H 0.2308 0.7020 0.2600 0.237 Uiso 0.5 1 calc R . P C 2
C73A C 0.1493(11) 0.6609(8) 0.1941(9) 0.130(9) Uiso 0.5 1 d G . P C 2
H73A H 0.1166 0.6400 0.2116 0.157 Uiso 0.5 1 calc R . P C 2
C74A C 0.1293(9) 0.6546(8) 0.1397(8) 0.148(11) Uiso 0.5 1 d G . P C 2
H74A H 0.0829 0.6294 0.1201 0.178 Uiso 0.5 1 calc R . P C 2
C75A C 0.1771(11) 0.6850(9) 0.1141(6) 0.17(2) Uiso 0.5 1 d G . P C 2
H75A H 0.1635 0.6807 0.0770 0.199 Uiso 0.5 1 calc R . P C 2
C76A C 0.2449(10) 0.7218(7) 0.1429(8) 0.109(7) Uiso 0.5 1 d G . P C 2
H76G H 0.2776 0.7427 0.1254 0.130 Uiso 0.5 1 calc R . P C 2
C77A C 0.3258(16) 0.7632(14) 0.2341(14) 0.221(17) Uiso 0.5 1 d D . P C 2
H77D H 0.3602 0.7851 0.2168 0.331 Uiso 0.5 1 calc R . P C 2
H77E H 0.3136 0.7875 0.2538 0.331 Uiso 0.5 1 calc R . P C 2
H77F H 0.3469 0.7420 0.2582 0.331 Uiso 0.5 1 calc R . P C 2
C171 C 0.2345(10) 0.7111(8) 0.1998(5) 0.123(9) Uiso 0.5 1 d D . P D 1
C172 C 0.1711(8) 0.6773(7) 0.1629(7) 0.084(6) Uiso 0.5 1 d G . P D 1
H172 H 0.1315 0.6551 0.1738 0.101 Uiso 0.5 1 calc R . P D 1
C173 C 0.1656(8) 0.6759(7) 0.1100(6) 0.21(3) Uiso 0.5 1 d G . P D 1
H173 H 0.1223 0.6528 0.0848 0.249 Uiso 0.5 1 calc R . P D 1
C174 C 0.2235(10) 0.7084(7) 0.0941(5) 0.096(6) Uiso 0.5 1 d G . P D 1
H174 H 0.2197 0.7074 0.0579 0.115 Uiso 0.5 1 calc R . P D 1
C175 C 0.2869(8) 0.7422(6) 0.1310(7) 0.126(9) Uiso 0.5 1 d G . P D 1
H175 H 0.3264 0.7643 0.1201 0.151 Uiso 0.5 1 calc R . P D 1
C176 C 0.2924(8) 0.7435(7) 0.1839(6) 0.104(7) Uiso 0.5 1 d G . P D 1
H176 H 0.3357 0.7666 0.2091 0.124 Uiso 0.5 1 calc R . P D 1
C177 C 0.2259(16) 0.7020(13) 0.2554(11) 0.153(11) Uiso 0.5 1 d D . P D 1
H17D H 0.2702 0.7256 0.2819 0.229 Uiso 0.5 1 calc R . P D 1
H17E H 0.1862 0.7112 0.2583 0.229 Uiso 0.5 1 calc R . P D 1
H17F H 0.2159 0.6637 0.2608 0.229 Uiso 0.5 1 calc R . P D 1
C231 C 0.048(3) -0.011(2) 0.079(2) 0.099(14) Uiso 0.25 1 d . . P . .
C232 C 0.067(2) 0.0243(18) 0.0788(14) 0.067(9) Uiso 0.25 1 d . . P . .
C233 C 0.0036(15) 0.0415(11) 0.0061(12) 0.118(8) Uiso 0.5 1 d . . P . .
C234 C 0.0475(16) 0.0601(12) 0.0576(12) 0.135(9) Uiso 0.5 1 d . . P . .
C235 C 0.026(3) -0.027(2) 0.035(2) 0.099(13) Uiso 0.25 1 d . . P . .
C41A C -0.2091(9) 0.1050(7) 0.4564(5) 0.100(7) Uiso 0.5 1 d . . P E 2
C42A C -0.1689(8) 0.1588(7) 0.4516(6) 0.104(7) Uiso 0.5 1 d G . P E 2
H42G H -0.1293 0.1809 0.4801 0.124 Uiso 0.5 1 calc R . P E 2
C43A C -0.1867(9) 0.1803(5) 0.4049(7) 0.113(8) Uiso 0.5 1 d G . P E 2
H43A H -0.1593 0.2170 0.4015 0.136 Uiso 0.5 1 calc R . P E 2
C44A C -0.2447(8) 0.1480(7) 0.3630(5) 0.092(6) Uiso 0.5 1 d G . P E 2
H44A H -0.2568 0.1626 0.3311 0.110 Uiso 0.5 1 calc R . P E 2
C45A C -0.2849(7) 0.0942(6) 0.3679(6) 0.102(7) Uiso 0.5 1 d G . P E 2
H45A H -0.3245 0.0721 0.3393 0.123 Uiso 0.5 1 calc R . P E 2
C46A C -0.2671(9) 0.0727(5) 0.4146(7) 0.119(10) Uiso 0.5 1 d G . P E 2
H46G H -0.2945 0.0360 0.4179 0.143 Uiso 0.5 1 calc R . P E 2
C47A C -0.199(3) 0.083(2) 0.5114(19) 0.28(3) Uiso 0.5 1 d . . P E 2
H47D H -0.2319 0.0441 0.5071 0.423 Uiso 0.5 1 calc R . P E 2
H47E H -0.1498 0.0857 0.5260 0.423 Uiso 0.5 1 calc R . P E 2
H47F H -0.2100 0.1040 0.5352 0.423 Uiso 0.5 1 calc R . P E 2
C241 C -0.1913(9) 0.1611(6) 0.4285(7) 0.109(7) Uiso 0.5 1 d D . P F 1
C242 C -0.2439(8) 0.1111(7) 0.4029(5) 0.094(6) Uiso 0.5 1 d G . P F 1
H242 H -0.2700 0.1081 0.3671 0.113 Uiso 0.5 1 calc R . P F 1
C243 C -0.2585(9) 0.0654(6) 0.4298(8) 0.125(11) Uiso 0.5 1 d G . P F 1
H243 H -0.2944 0.0313 0.4123 0.150 Uiso 0.5 1 calc R . P F 1
C244 C -0.2204(11) 0.0697(7) 0.4822(8) 0.138(11) Uiso 0.5 1 d G . P F 1
H244 H -0.2303 0.0385 0.5006 0.166 Uiso 0.5 1 calc R . P F 1
C245 C -0.1678(10) 0.1197(8) 0.5078(6) 0.139(10) Uiso 0.5 1 d G . P F 1
H245 H -0.1418 0.1227 0.5436 0.167 Uiso 0.5 1 calc R . P F 1
C246 C -0.1532(8) 0.1654(6) 0.4809(7) 0.121(9) Uiso 0.5 1 d G . P F 1
H246 H -0.1173 0.1996 0.4984 0.146 Uiso 0.5 1 calc R . P F 1
C247 C -0.168(2) 0.2116(14) 0.3976(14) 0.207(16) Uiso 0.5 1 d D . P F 1
H24A H -0.1302 0.2431 0.4219 0.310 Uiso 0.5 1 calc R . P F 1
H24B H -0.1489 0.2026 0.3708 0.310 Uiso 0.5 1 calc R . P F 1
H24C H -0.2088 0.2207 0.3807 0.310 Uiso 0.5 1 calc R . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu12 2.7055(9) . ?
Cu1 Cu13 2.6902(9) . ?
Cu1 O2 1.844(3) . ?
Cu1 O3 1.842(3) . ?
Cu2 Cu14 2.6469(9) . ?
Cu2 Cu15 2.7509(9) . ?
Cu2 O4 1.840(3) . ?
Cu2 O5 1.839(3) . ?
Cu3 Cu16 2.6798(10) . ?
Cu3 Cu17 2.7047(9) . ?
Cu3 O6 1.842(4) . ?
Cu3 O7 1.838(4) . ?
Cu4 Cu18 2.6985(9) . ?
Cu4 Cu19 2.6745(9) . ?
Cu4 O8 1.833(3) . ?
Cu4 O9 1.839(3) . ?
Cu5 Cu11 2.6814(10) . ?
Cu5 Cu20 2.7109(9) . ?
Cu5 O1 1.829(4) . ?
Cu5 O10 1.846(4) . ?
Cu6 Cu12 2.6837(9) . ?
Cu6 Cu13 2.7178(9) . ?
Cu6 O12 1.839(4) . ?
Cu6 O13 1.849(3) . ?
Cu7 Cu14 2.7437(8) . ?
Cu7 Cu15 2.6357(9) . ?
Cu7 O14 1.845(3) . ?
Cu7 O15 1.840(3) . ?
Cu8 Cu16 2.7147(10) . ?
Cu8 Cu17 2.6789(10) . ?
Cu8 O16 1.838(4) . ?
Cu8 O17 1.839(4) . ?
Cu9 Cu18 2.6714(9) . ?
Cu9 Cu19 2.7143(9) . ?
Cu9 O18 1.830(3) . ?
Cu9 O19 1.834(3) . ?
Cu10 Cu11 2.6772(9) . ?
Cu10 Cu20 2.6877(10) . ?
Cu10 O11 1.839(4) . ?
Cu10 O20 1.845(4) . ?
Cu11 Cu12 2.6285(9) . ?
Cu11 O1 1.846(4) . ?
Cu11 O11 1.845(4) . ?
Cu12 O2 1.850(4) . ?
Cu12 O12 1.866(4) . ?
Cu13 Cu14 2.6584(8) . ?
Cu13 O3 1.858(4) . ?
Cu13 O13 1.852(4) . ?
Cu14 O4 1.858(4) . ?
Cu14 O14 1.846(4) . ?
Cu15 Cu16 2.6551(9) . ?
Cu15 O5 1.853(4) . ?
Cu15 O15 1.852(4) . ?
Cu16 O6 1.846(4) . ?
Cu16 O16 1.857(4) . ?
Cu17 Cu18 2.6266(9) . ?
Cu17 O7 1.859(4) . ?
Cu17 O17 1.861(4) . ?
Cu18 O8 1.846(4) . ?
Cu18 O18 1.846(4) . ?
Cu19 Cu20 2.6598(9) . ?
Cu19 O9 1.859(4) . ?
Cu19 O19 1.847(4) . ?
Cu20 O10 1.849(4) . ?
Cu20 O20 1.869(4) . ?
Si1 N1 1.733(4) . ?
Si1 O1 1.631(4) . ?
Si1 O2 1.632(4) . ?
Si1 C10 1.848(6) . ?
Si2 N2 1.716(5) . ?
Si2 O3 1.633(4) . ?
Si2 O4 1.629(3) . ?
Si2 C20 1.862(6) . ?
Si3 N3 1.726(5) . ?
Si3 O5 1.630(4) . ?
Si3 O6 1.636(4) . ?
Si3 C30 1.855(6) . ?
Si4 N4 1.729(5) . ?
Si4 O7 1.623(4) . ?
Si4 O8 1.633(4) . ?
Si4 C40 1.862(6) . ?
Si5 N5 1.720(5) . ?
Si5 O9 1.634(4) . ?
Si5 O10 1.630(4) . ?
Si5 C50 1.858(6) . ?
Si6 N6 1.727(5) . ?
Si6 O11 1.636(4) . ?
Si6 O12 1.627(4) . ?
Si6 C60 1.857(6) . ?
Si7 N7 1.726(5) . ?
Si7 O13 1.638(3) . ?
Si7 O14 1.633(4) . ?
Si7 C70 1.849(6) . ?
Si8 N8 1.726(5) . ?
Si8 O15 1.633(4) . ?
Si8 O16 1.630(4) . ?
Si8 C80 1.861(6) . ?
Si9 N9 1.730(4) . ?
Si9 O17 1.628(4) . ?
Si9 O18 1.629(4) . ?
Si9 C90 1.862(6) . ?
Si10 N10 1.724(4) . ?
Si10 O19 1.631(4) . ?
Si10 O20 1.630(3) . ?
Si10 C100 1.862(6) . ?
Si11 N1 1.750(5) . ?
Si11 C17 1.873(7) . ?
Si11 C18 1.852(6) . ?
Si11 C19 1.864(7) . ?
Si12 N2 1.758(5) . ?
Si12 C27 1.855(8) . ?
Si12 C28 1.869(8) . ?
Si12 C29 1.861(7) . ?
Si13 N3 1.749(5) . ?
Si13 C37 1.870(7) . ?
Si13 C38 1.852(7) . ?
Si13 C39 1.878(7) . ?
Si14 N4 1.756(5) . ?
Si14 C47 1.870(7) . ?
Si14 C48 1.858(7) . ?
Si14 C49 1.857(6) . ?
Si15 N5 1.758(5) . ?
Si15 C57 1.851(6) . ?
Si15 C58 1.859(7) . ?
Si15 C59 1.859(6) . ?
Si16 N6 1.752(5) . ?
Si16 C67 1.869(7) . ?
Si16 C68 1.853(8) . ?
Si16 C69 1.864(6) . ?
Si17 N7 1.743(5) . ?
Si17 C77 1.855(7) . ?
Si17 C78 1.867(7) . ?
Si17 C79 1.867(6) . ?
Si18 N8 1.743(5) . ?
Si18 C87 1.867(7) . ?
Si18 C88 1.864(6) . ?
Si18 C89 1.863(8) . ?
Si19 N9 1.758(5) . ?
Si19 C97 1.871(6) . ?
Si19 C98 1.872(7) . ?
Si19 C99 1.870(7) . ?
Si20 N10 1.760(4) . ?
Si20 C107 1.850(6) . ?
Si20 C108 1.869(6) . ?
Si20 C109 1.848(6) . ?
N1 C11 1.458(7) . ?
N2 C21 1.474(6) . ?
N3 C31 1.452(7) . ?
N4 C41 1.454(7) . ?
N5 C51 1.451(6) . ?
N6 C61 1.453(7) . ?
N7 C71 1.460(7) . ?
N8 C81 1.457(6) . ?
N9 C91 1.450(7) . ?
N10 C101 1.464(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.398(8) . ?
C11 C16 1.411(8) . ?
C12 C13 1.400(8) . ?
C12 C121 1.516(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(9) . ?
C16 C161 1.499(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(8) . ?
C21 C26 1.404(8) . ?
C22 C23 1.400(8) . ?
C22 C221 1.520(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(7) . ?
C26 C261 1.506(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.414(8) . ?
C31 C36 1.414(7) . ?
C32 C33 1.385(8) . ?
C32 C321 1.523(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.353(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(8) . ?
C36 C361 1.522(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.408(8) . ?
C41 C46 1.405(8) . ?
C42 C43 1.389(8) . ?
C42 C421 1.506(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.347(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.406(8) . ?
C46 C461 1.520(9) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.401(8) . ?
C51 C56 1.413(8) . ?
C52 C53 1.394(8) . ?
C52 C521 1.526(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.349(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(8) . ?
C56 C561 1.516(9) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.413(7) . ?
C61 C66 1.401(8) . ?
C62 C63 1.374(9) . ?
C62 C621 1.532(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(9) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.380(8) . ?
C66 C661 1.511(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.413(7) . ?
C71 C76 1.402(8) . ?
C72 C73 1.405(8) . ?
C72 C721 1.500(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.355(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.363(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.399(8) . ?
C76 C761 1.532(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.418(9) . ?
C81 C86 1.399(9) . ?
C82 C83 1.393(8) . ?
C82 C821 1.512(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.367(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.371(10) . ?
C85 H85 0.9500 . ?
C85 C86 1.399(8) . ?
C86 C861 1.499(9) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.406(8) . ?
C91 C96 1.417(7) . ?
C92 C93 1.388(8) . ?
C92 C921 1.510(8) . ?
C93 H93 0.9500 . ?
C93 C94 1.381(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.363(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.385(8) . ?
C96 C961 1.512(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.411(8) . ?
C101 C106 1.399(8) . ?
C102 C103 1.398(7) . ?
C102 C114 1.511(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.376(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.381(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.396(8) . ?
C106 C111 1.516(9) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C111 H111 1.0000 . ?
C111 C112 1.524(11) . ?
C111 C113 1.527(10) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H114 1.0000 . ?
C114 C115 1.530(8) . ?
C114 C116 1.520(8) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.520(9) . ?
C121 C123 1.532(8) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C161 H161 1.0000 . ?
C161 C162 1.534(8) . ?
C161 C163 1.538(9) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C221 H221 1.0000 . ?
C221 C222 1.541(12) . ?
C221 C223 1.537(11) . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C261 H261 1.0000 . ?
C261 C262 1.507(9) . ?
C261 C263 1.523(9) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C321 H321 1.0000 . ?
C321 C322 1.534(9) . ?
C321 C323 1.517(9) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C361 H361 1.0000 . ?
C361 C362 1.534(8) . ?
C361 C363 1.539(8) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C421 H421 1.0000 . ?
C421 C422 1.520(10) . ?
C421 C423 1.550(10) . ?
C422 H42A 0.9800 . ?
C422 H42B 0.9800 . ?
C422 H42C 0.9800 . ?
C423 H42D 0.9800 . ?
C423 H42E 0.9800 . ?
C423 H42F 0.9800 . ?
C461 H461 1.0000 . ?
C461 C462 1.517(9) . ?
C461 C463 1.527(8) . ?
C462 H46A 0.9800 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C463 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C521 H521 1.0000 . ?
C521 C522 1.535(9) . ?
C521 C523 1.545(10) . ?
C522 H52A 0.9800 . ?
C522 H52B 0.9800 . ?
C522 H52C 0.9800 . ?
C523 H52D 0.9800 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C561 H561 1.0000 . ?
C561 C562 1.530(9) . ?
C561 C563 1.517(9) . ?
C562 H56A 0.9800 . ?
C562 H56B 0.9800 . ?
C562 H56C 0.9800 . ?
C563 H56D 0.9800 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C621 H621 1.0000 . ?
C621 C622 1.537(10) . ?
C621 C623 1.518(9) . ?
C622 H62A 0.9800 . ?
C622 H62B 0.9800 . ?
C622 H62C 0.9800 . ?
C623 H62D 0.9800 . ?
C623 H62E 0.9800 . ?
C623 H62F 0.9800 . ?
C661 H661 1.0000 . ?
C661 C662 1.526(9) . ?
C661 C663 1.525(9) . ?
C662 H66A 0.9800 . ?
C662 H66B 0.9800 . ?
C662 H66C 0.9800 . ?
C663 H66D 0.9800 . ?
C663 H66E 0.9800 . ?
C663 H66F 0.9800 . ?
C721 H721 1.0000 . ?
C721 C722 1.530(9) . ?
C721 C723 1.544(9) . ?
C722 H72A 0.9800 . ?
C722 H72B 0.9800 . ?
C722 H72C 0.9800 . ?
C723 H72D 0.9800 . ?
C723 H72E 0.9800 . ?
C723 H72F 0.9800 . ?
C761 H761 1.0000 . ?
C761 C762 1.536(9) . ?
C761 C763 1.534(9) . ?
C762 H76A 0.9800 . ?
C762 H76B 0.9800 . ?
C762 H76C 0.9800 . ?
C763 H76D 0.9800 . ?
C763 H76E 0.9800 . ?
C763 H76F 0.9800 . ?
C821 H821 1.0000 . ?
C821 C822 1.516(10) . ?
C821 C823 1.537(10) . ?
C822 H82A 0.9800 . ?
C822 H82B 0.9800 . ?
C822 H82C 0.9800 . ?
C823 H82D 0.9800 . ?
C823 H82E 0.9800 . ?
C823 H82F 0.9800 . ?
C861 H861 1.0000 . ?
C861 C862 1.548(9) . ?
C861 C863 1.534(10) . ?
C862 H86A 0.9800 . ?
C862 H86B 0.9800 . ?
C862 H86C 0.9800 . ?
C863 H86D 0.9800 . ?
C863 H86E 0.9800 . ?
C863 H86F 0.9800 . ?
C921 H921 1.0000 . ?
C921 C922 1.515(8) . ?
C921 C923 1.553(8) . ?
C922 H92A 0.9800 . ?
C922 H92B 0.9800 . ?
C922 H92C 0.9800 . ?
C923 H92D 0.9800 . ?
C923 H92E 0.9800 . ?
C923 H92F 0.9800 . ?
C961 H961 1.0000 . ?
C961 C962 1.540(8) . ?
C961 C963 1.531(9) . ?
C962 H96A 0.9800 . ?
C962 H96B 0.9800 . ?
C962 H96C 0.9800 . ?
C963 H96D 0.9800 . ?
C963 H96E 0.9800 . ?
C963 H96F 0.9800 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 C137 1.27(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 C147 1.394(15) . ?
C142 H142 0.9500 . ?
C142 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C146 1.3900 . ?
C146 H146 0.9500 . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 C157 1.48(2) . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 0.9500 . ?
C154 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C156 1.3900 . ?
C156 H156 0.9500 . ?
C157 H15A 0.9800 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A C57A 1.45(3) . ?
C52A H52G 0.9500 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C56A 1.3900 . ?
C56A H56G 0.9500 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C181 C182 1.3900 . ?
C181 C186 1.3900 . ?
C181 C187 1.14(3) . ?
C182 H182 0.9500 . ?
C182 C183 1.3900 . ?
C183 H183 0.9500 . ?
C183 C184 1.3900 . ?
C184 H184 0.9500 . ?
C184 C185 1.3900 . ?
C185 H185 0.9500 . ?
C185 C186 1.3900 . ?
C186 H186 0.9500 . ?
C187 H18D 0.9800 . ?
C187 H18E 0.9800 . ?
C187 H18F 0.9800 . ?
C191 C192 1.3900 . ?
C191 C196 1.3900 . ?
C191 C197 1.433(11) . ?
C192 H192 0.9500 . ?
C192 C193 1.3900 . ?
C193 H193 0.9500 . ?
C193 C194 1.3900 . ?
C194 H194 0.9500 . ?
C194 C195 1.3900 . ?
C195 H195 0.9500 . ?
C195 C196 1.3900 . ?
C196 H196 0.9500 . ?
C197 H19D 0.9800 . ?
C197 H19E 0.9800 . ?
C197 H19F 0.9800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.29(2) . ?
C202 H202 0.9500 . ?
C202 C203 1.3900 . ?
C203 H203 0.9500 . ?
C203 C204 1.3900 . ?
C204 H204 0.9500 . ?
C204 C205 1.3900 . ?
C205 H205 0.9500 . ?
C205 C206 1.3900 . ?
C206 H206 0.9500 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C211 C212 1.57(4) 2_666 ?
C211 C214 1.18(4) . ?
C211 C215 1.30(3) 2_666 ?
C211 C215 1.54(3) . ?
C212 C211 1.57(4) 2_666 ?
C212 C213 1.19(4) . ?
C212 C215 1.24(4) . ?
C213 C214 1.41(4) . ?
C213 C215 1.27(3) . ?
C214 C215 1.21(4) . ?
C215 C211 1.30(3) 2_666 ?
C215 C215 1.68(6) 2_666 ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C71A C77A 1.37(3) . ?
C72A H72G 0.9500 . ?
C72A C73A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C75A 1.3900 . ?
C75A H75A 0.9500 . ?
C75A C76A 1.3900 . ?
C76A H76G 0.9500 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C171 C177 1.56(3) . ?
C172 H172 0.9500 . ?
C172 C173 1.3900 . ?
C173 H173 0.9500 . ?
C173 C174 1.3900 . ?
C174 H174 0.9500 . ?
C174 C175 1.3900 . ?
C175 H175 0.9500 . ?
C175 C176 1.3900 . ?
C176 H176 0.9500 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C177 H17F 0.9800 . ?
C231 C232 0.86(5) . ?
C231 C234 1.97(5) . ?
C231 C235 1.16(6) . ?
C232 C234 1.24(4) . ?
C232 C235 1.59(6) . ?
C233 C234 1.39(3) . ?
C233 C235 1.08(5) 2 ?
C235 C233 1.08(5) 2 ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C41A C47A 1.58(5) . ?
C42A H42G 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46G 0.9500 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C241 C247 1.57(3) . ?
C242 H242 0.9500 . ?
C242 C243 1.3900 . ?
C243 H243 0.9500 . ?
C243 C244 1.3900 . ?
C244 H244 0.9500 . ?
C244 C245 1.3900 . ?
C245 H245 0.9500 . ?
C245 C246 1.3900 . ?
C246 H246 0.9500 . ?
C247 H24A 0.9800 . ?
C247 H24B 0.9800 . ?
C247 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu13 Cu1 Cu12 88.19(3) . . ?
O2 Cu1 Cu12 42.99(11) . . ?
O2 Cu1 Cu13 131.17(12) . . ?
O3 Cu1 Cu12 131.76(12) . . ?
O3 Cu1 Cu13 43.60(11) . . ?
O3 Cu1 O2 174.73(16) . . ?
Cu14 Cu2 Cu15 89.03(3) . . ?
O4 Cu2 Cu14 44.58(11) . . ?
O4 Cu2 Cu15 133.54(11) . . ?
O5 Cu2 Cu14 131.00(12) . . ?
O5 Cu2 Cu15 42.02(12) . . ?
O5 Cu2 O4 175.55(17) . . ?
Cu16 Cu3 Cu17 87.90(3) . . ?
O6 Cu3 Cu16 43.47(11) . . ?
O6 Cu3 Cu17 131.34(11) . . ?
O7 Cu3 Cu16 131.13(12) . . ?
O7 Cu3 Cu17 43.28(11) . . ?
O7 Cu3 O6 174.59(17) . . ?
Cu19 Cu4 Cu18 88.08(3) . . ?
O8 Cu4 Cu18 43.00(12) . . ?
O8 Cu4 Cu19 131.08(12) . . ?
O8 Cu4 O9 174.97(17) . . ?
O9 Cu4 Cu18 132.03(12) . . ?
O9 Cu4 Cu19 43.97(11) . . ?
Cu11 Cu5 Cu20 87.89(3) . . ?
O1 Cu5 Cu11 43.40(12) . . ?
O1 Cu5 Cu20 131.29(12) . . ?
O1 Cu5 O10 173.99(16) . . ?
O10 Cu5 Cu11 130.72(12) . . ?
O10 Cu5 Cu20 42.86(12) . . ?
Cu12 Cu6 Cu13 88.07(3) . . ?
O12 Cu6 Cu12 43.98(12) . . ?
O12 Cu6 Cu13 132.03(12) . . ?
O12 Cu6 O13 174.78(17) . . ?
O13 Cu6 Cu12 130.86(11) . . ?
O13 Cu6 Cu13 42.79(11) . . ?
Cu15 Cu7 Cu14 89.41(3) . . ?
O14 Cu7 Cu14 42.01(11) . . ?
O14 Cu7 Cu15 131.37(12) . . ?
O15 Cu7 Cu14 133.96(12) . . ?
O15 Cu7 Cu15 44.63(12) . . ?
O15 Cu7 O14 175.94(16) . . ?
Cu17 Cu8 Cu16 87.71(3) . . ?
O16 Cu8 Cu16 42.97(11) . . ?
O16 Cu8 Cu17 130.58(12) . . ?
O16 Cu8 O17 174.45(16) . . ?
O17 Cu8 Cu16 131.61(12) . . ?
O17 Cu8 Cu17 43.93(12) . . ?
Cu18 Cu9 Cu19 87.82(3) . . ?
O18 Cu9 Cu18 43.62(12) . . ?
O18 Cu9 Cu19 131.44(12) . . ?
O18 Cu9 O19 173.97(17) . . ?
O19 Cu9 Cu18 130.46(12) . . ?
O19 Cu9 Cu19 42.68(12) . . ?
Cu11 Cu10 Cu20 88.45(3) . . ?
O11 Cu10 Cu11 43.48(12) . . ?
O11 Cu10 Cu20 131.93(12) . . ?
O11 Cu10 O20 175.86(17) . . ?
O20 Cu10 Cu11 132.44(12) . . ?
O20 Cu10 Cu20 43.98(11) . . ?
Cu10 Cu11 Cu5 92.25(3) . . ?
Cu12 Cu11 Cu5 128.50(3) . . ?
Cu12 Cu11 Cu10 130.86(3) . . ?
O1 Cu11 Cu5 42.89(11) . . ?
O1 Cu11 Cu10 135.12(12) . . ?
O1 Cu11 Cu12 89.23(11) . . ?
O11 Cu11 Cu5 135.54(12) . . ?
O11 Cu11 Cu10 43.29(11) . . ?
O11 Cu11 Cu12 91.60(12) . . ?
O11 Cu11 O1 177.75(17) . . ?
Cu6 Cu12 Cu1 92.05(3) . . ?
Cu11 Cu12 Cu1 124.67(3) . . ?
Cu11 Cu12 Cu6 125.04(3) . . ?
O2 Cu12 Cu1 42.83(11) . . ?
O2 Cu12 Cu6 134.88(11) . . ?
O2 Cu12 Cu11 90.43(11) . . ?
O2 Cu12 O12 176.58(16) . . ?
O12 Cu12 Cu1 135.14(11) . . ?
O12 Cu12 Cu6 43.18(11) . . ?
O12 Cu12 Cu11 89.63(12) . . ?
Cu1 Cu13 Cu6 91.64(3) . . ?
Cu14 Cu13 Cu1 122.77(3) . . ?
Cu14 Cu13 Cu6 121.12(3) . . ?
O3 Cu13 Cu1 43.11(10) . . ?
O3 Cu13 Cu6 134.65(11) . . ?
O3 Cu13 Cu14 90.29(10) . . ?
O13 Cu13 Cu1 134.35(11) . . ?
O13 Cu13 Cu6 42.72(11) . . ?
O13 Cu13 Cu14 89.66(10) . . ?
O13 Cu13 O3 175.98(16) . . ?
Cu2 Cu14 Cu7 90.72(3) . . ?
Cu2 Cu14 Cu13 122.72(3) . . ?
Cu13 Cu14 Cu7 119.45(3) . . ?
O4 Cu14 Cu2 44.04(10) . . ?
O4 Cu14 Cu7 134.59(10) . . ?
O4 Cu14 Cu13 90.38(10) . . ?
O14 Cu14 Cu2 132.68(11) . . ?
O14 Cu14 Cu7 41.97(10) . . ?
O14 Cu14 Cu13 90.30(10) . . ?
O14 Cu14 O4 175.72(16) . . ?
Cu7 Cu15 Cu2 90.80(3) . . ?
Cu7 Cu15 Cu16 125.58(3) . . ?
Cu16 Cu15 Cu2 123.45(3) . . ?
O5 Cu15 Cu2 41.63(10) . . ?
O5 Cu15 Cu7 132.42(11) . . ?
O5 Cu15 Cu16 91.46(11) . . ?
O15 Cu15 Cu2 134.89(11) . . ?
O15 Cu15 Cu7 44.28(10) . . ?
O15 Cu15 Cu16 89.65(12) . . ?
O15 Cu15 O5 175.63(16) . . ?
Cu3 Cu16 Cu8 92.05(3) . . ?
Cu15 Cu16 Cu3 121.38(3) . . ?
Cu15 Cu16 Cu8 124.87(3) . . ?
O6 Cu16 Cu3 43.35(11) . . ?
O6 Cu16 Cu8 135.41(12) . . ?
O6 Cu16 Cu15 88.57(11) . . ?
O6 Cu16 O16 176.01(16) . . ?
O16 Cu16 Cu3 134.27(12) . . ?
O16 Cu16 Cu8 42.44(12) . . ?
O16 Cu16 Cu15 91.19(11) . . ?
Cu8 Cu17 Cu3 92.29(3) . . ?
Cu18 Cu17 Cu3 123.81(3) . . ?
Cu18 Cu17 Cu8 125.97(3) . . ?
O7 Cu17 Cu3 42.69(11) . . ?
O7 Cu17 Cu8 134.84(12) . . ?
O7 Cu17 Cu18 88.21(11) . . ?
O7 Cu17 O17 176.92(17) . . ?
O17 Cu17 Cu3 135.59(12) . . ?
O17 Cu17 Cu8 43.30(12) . . ?
O17 Cu17 Cu18 91.85(11) . . ?
Cu9 Cu18 Cu4 92.24(3) . . ?
Cu17 Cu18 Cu4 129.22(3) . . ?
Cu17 Cu18 Cu9 124.99(3) . . ?
O8 Cu18 Cu4 42.64(11) . . ?
O8 Cu18 Cu9 134.84(11) . . ?
O8 Cu18 Cu17 92.71(11) . . ?
O8 Cu18 O18 176.95(17) . . ?
O18 Cu18 Cu4 135.38(11) . . ?
O18 Cu18 Cu9 43.16(10) . . ?
O18 Cu18 Cu17 87.88(11) . . ?
Cu4 Cu19 Cu9 91.82(3) . . ?
Cu20 Cu19 Cu4 120.39(3) . . ?
Cu20 Cu19 Cu9 119.06(3) . . ?
O9 Cu19 Cu4 43.37(10) . . ?
O9 Cu19 Cu9 135.19(11) . . ?
O9 Cu19 Cu20 91.39(11) . . ?
O19 Cu19 Cu4 134.01(11) . . ?
O19 Cu19 Cu9 42.31(10) . . ?
O19 Cu19 Cu20 88.74(11) . . ?
O19 Cu19 O9 176.47(16) . . ?
Cu10 Cu20 Cu5 91.37(3) . . ?
Cu19 Cu20 Cu5 117.05(3) . . ?
Cu19 Cu20 Cu10 118.82(3) . . ?
O10 Cu20 Cu5 42.76(11) . . ?
O10 Cu20 Cu10 134.05(12) . . ?
O10 Cu20 Cu19 88.42(11) . . ?
O10 Cu20 O20 176.09(17) . . ?
O20 Cu20 Cu5 134.65(11) . . ?
O20 Cu20 Cu10 43.28(11) . . ?
O20 Cu20 Cu19 91.20(11) . . ?
N1 Si1 C10 110.7(3) . . ?
O1 Si1 N1 111.4(2) . . ?
O1 Si1 O2 106.7(2) . . ?
O1 Si1 C10 108.1(3) . . ?
O2 Si1 N1 109.6(2) . . ?
O2 Si1 C10 110.3(3) . . ?
N2 Si2 C20 114.3(3) . . ?
O3 Si2 N2 109.6(2) . . ?
O3 Si2 C20 109.2(3) . . ?
O4 Si2 N2 106.2(2) . . ?
O4 Si2 O3 110.52(19) . . ?
O4 Si2 C20 106.9(2) . . ?
N3 Si3 C30 112.5(3) . . ?
O5 Si3 N3 104.7(2) . . ?
O5 Si3 O6 108.8(2) . . ?
O5 Si3 C30 110.5(2) . . ?
O6 Si3 N3 112.2(2) . . ?
O6 Si3 C30 108.0(2) . . ?
N4 Si4 C40 114.8(3) . . ?
O7 Si4 N4 109.0(2) . . ?
O7 Si4 O8 109.3(2) . . ?
O7 Si4 C40 109.5(3) . . ?
O8 Si4 N4 106.6(2) . . ?
O8 Si4 C40 107.4(3) . . ?
N5 Si5 C50 112.9(3) . . ?
O9 Si5 N5 106.0(2) . . ?
O9 Si5 C50 110.1(2) . . ?
O10 Si5 N5 111.5(2) . . ?
O10 Si5 O9 108.9(2) . . ?
O10 Si5 C50 107.4(3) . . ?
N6 Si6 C60 114.3(3) . . ?
O11 Si6 N6 106.7(2) . . ?
O11 Si6 C60 107.1(3) . . ?
O12 Si6 N6 109.6(2) . . ?
O12 Si6 O11 109.8(2) . . ?
O12 Si6 C60 109.2(3) . . ?
N7 Si7 C70 112.0(3) . . ?
O13 Si7 N7 112.4(2) . . ?
O13 Si7 C70 107.6(2) . . ?
O14 Si7 N7 105.3(2) . . ?
O14 Si7 O13 108.64(19) . . ?
O14 Si7 C70 110.8(2) . . ?
N8 Si8 C80 114.2(3) . . ?
O15 Si8 N8 106.3(2) . . ?
O15 Si8 C80 107.0(2) . . ?
O16 Si8 N8 109.4(2) . . ?
O16 Si8 O15 110.6(2) . . ?
O16 Si8 C80 109.4(3) . . ?
N9 Si9 C90 110.7(3) . . ?
O17 Si9 N9 109.9(2) . . ?
O17 Si9 O18 107.0(2) . . ?
O17 Si9 C90 110.0(3) . . ?
O18 Si9 N9 110.8(2) . . ?
O18 Si9 C90 108.3(2) . . ?
N10 Si10 C100 113.9(3) . . ?
O19 Si10 N10 110.5(2) . . ?
O19 Si10 C100 106.6(2) . . ?
O20 Si10 N10 106.64(19) . . ?
O20 Si10 O19 109.3(2) . . ?
O20 Si10 C100 109.8(2) . . ?
N1 Si11 C17 110.6(3) . . ?
N1 Si11 C18 109.4(3) . . ?
N1 Si11 C19 111.9(3) . . ?
C18 Si11 C17 109.5(3) . . ?
C18 Si11 C19 107.7(3) . . ?
C19 Si11 C17 107.8(3) . . ?
N2 Si12 C27 113.0(3) . . ?
N2 Si12 C28 109.5(3) . . ?
N2 Si12 C29 109.0(3) . . ?
C27 Si12 C28 107.9(3) . . ?
C27 Si12 C29 108.4(4) . . ?
C29 Si12 C28 109.0(4) . . ?
N3 Si13 C37 108.5(3) . . ?
N3 Si13 C38 112.1(3) . . ?
N3 Si13 C39 111.7(3) . . ?
C37 Si13 C39 108.5(3) . . ?
C38 Si13 C37 107.2(3) . . ?
C38 Si13 C39 108.8(4) . . ?
N4 Si14 C47 109.6(3) . . ?
N4 Si14 C48 108.9(3) . . ?
N4 Si14 C49 113.4(3) . . ?
C48 Si14 C47 109.5(4) . . ?
C49 Si14 C47 107.4(3) . . ?
C49 Si14 C48 107.9(3) . . ?
N5 Si15 C57 110.8(3) . . ?
N5 Si15 C58 112.7(3) . . ?
N5 Si15 C59 109.1(3) . . ?
C57 Si15 C58 107.5(3) . . ?
C57 Si15 C59 107.4(3) . . ?
C58 Si15 C59 109.2(3) . . ?
N6 Si16 C67 113.2(3) . . ?
N6 Si16 C68 109.0(3) . . ?
N6 Si16 C69 109.9(3) . . ?
C68 Si16 C67 109.2(4) . . ?
C68 Si16 C69 108.0(4) . . ?
C69 Si16 C67 107.4(3) . . ?
N7 Si17 C77 109.1(3) . . ?
N7 Si17 C78 109.6(3) . . ?
N7 Si17 C79 112.2(3) . . ?
C77 Si17 C78 107.3(4) . . ?
C77 Si17 C79 108.4(3) . . ?
C79 Si17 C78 110.0(4) . . ?
N8 Si18 C87 110.2(3) . . ?
N8 Si18 C88 108.9(3) . . ?
N8 Si18 C89 113.6(3) . . ?
C88 Si18 C87 108.8(3) . . ?
C89 Si18 C87 106.7(3) . . ?
C89 Si18 C88 108.6(4) . . ?
N9 Si19 C97 111.3(3) . . ?
N9 Si19 C98 108.5(3) . . ?
N9 Si19 C99 111.4(3) . . ?
C97 Si19 C98 110.6(3) . . ?
C99 Si19 C97 108.0(3) . . ?
C99 Si19 C98 107.1(3) . . ?
N10 Si20 C107 108.7(3) . . ?
N10 Si20 C108 111.4(3) . . ?
N10 Si20 C109 111.4(2) . . ?
C107 Si20 C108 108.9(3) . . ?
C109 Si20 C107 107.3(3) . . ?
C109 Si20 C108 109.1(3) . . ?
Si1 N1 Si11 124.2(3) . . ?
C11 N1 Si1 117.0(3) . . ?
C11 N1 Si11 118.6(3) . . ?
Si2 N2 Si12 121.8(2) . . ?
C21 N2 Si2 121.5(4) . . ?
C21 N2 Si12 116.7(4) . . ?
Si3 N3 Si13 122.4(3) . . ?
C31 N3 Si3 118.1(4) . . ?
C31 N3 Si13 119.5(3) . . ?
Si4 N4 Si14 121.6(3) . . ?
C41 N4 Si4 120.3(4) . . ?
C41 N4 Si14 118.1(4) . . ?
Si5 N5 Si15 123.4(2) . . ?
C51 N5 Si5 117.8(3) . . ?
C51 N5 Si15 118.8(3) . . ?
Si6 N6 Si16 121.7(3) . . ?
C61 N6 Si6 121.0(4) . . ?
C61 N6 Si16 117.3(4) . . ?
Si7 N7 Si17 123.2(3) . . ?
C71 N7 Si7 117.1(4) . . ?
C71 N7 Si17 119.7(4) . . ?
Si8 N8 Si18 121.4(2) . . ?
C81 N8 Si8 120.3(4) . . ?
C81 N8 Si18 118.3(4) . . ?
Si9 N9 Si19 124.9(3) . . ?
C91 N9 Si9 118.0(3) . . ?
C91 N9 Si19 116.7(3) . . ?
Si10 N10 Si20 122.8(2) . . ?
C101 N10 Si10 117.7(3) . . ?
C101 N10 Si20 119.5(3) . . ?
Cu5 O1 Cu11 93.71(16) . . ?
Si1 O1 Cu5 135.2(2) . . ?
Si1 O1 Cu11 127.5(2) . . ?
Cu1 O2 Cu12 94.18(16) . . ?
Si1 O2 Cu1 128.3(2) . . ?
Si1 O2 Cu12 126.1(2) . . ?
Cu1 O3 Cu13 93.29(16) . . ?
Si2 O3 Cu1 129.4(2) . . ?
Si2 O3 Cu13 124.29(19) . . ?
Cu2 O4 Cu14 91.38(14) . . ?
Si2 O4 Cu2 131.4(2) . . ?
Si2 O4 Cu14 124.2(2) . . ?
Cu2 O5 Cu15 96.35(17) . . ?
Si3 O5 Cu2 128.1(2) . . ?
Si3 O5 Cu15 124.0(2) . . ?
Cu3 O6 Cu16 93.18(16) . . ?
Si3 O6 Cu3 127.7(2) . . ?
Si3 O6 Cu16 127.0(2) . . ?
Cu3 O7 Cu17 94.03(16) . . ?
Si4 O7 Cu3 131.9(2) . . ?
Si4 O7 Cu17 126.8(2) . . ?
Cu4 O8 Cu18 94.36(17) . . ?
Si4 O8 Cu4 134.1(2) . . ?
Si4 O8 Cu18 122.8(2) . . ?
Cu4 O9 Cu19 92.66(15) . . ?
Si5 O9 Cu4 127.8(2) . . ?
Si5 O9 Cu19 123.4(2) . . ?
Cu5 O10 Cu20 94.39(17) . . ?
Si5 O10 Cu5 127.6(2) . . ?
Si5 O10 Cu20 126.5(2) . . ?
Cu10 O11 Cu11 93.23(17) . . ?
Si6 O11 Cu10 135.4(2) . . ?
Si6 O11 Cu11 123.7(2) . . ?
Cu6 O12 Cu12 92.85(17) . . ?
Si6 O12 Cu6 132.5(2) . . ?
Si6 O12 Cu12 125.1(2) . . ?
Cu6 O13 Cu13 94.49(15) . . ?
Si7 O13 Cu6 128.0(2) . . ?
Si7 O13 Cu13 125.6(2) . . ?
Cu7 O14 Cu14 96.03(16) . . ?
Si7 O14 Cu7 123.7(2) . . ?
Si7 O14 Cu14 125.42(19) . . ?
Cu7 O15 Cu15 91.10(15) . . ?
Si8 O15 Cu7 133.2(2) . . ?
Si8 O15 Cu15 125.1(2) . . ?
Cu8 O16 Cu16 94.59(17) . . ?
Si8 O16 Cu8 130.4(2) . . ?
Si8 O16 Cu16 123.5(2) . . ?
Cu8 O17 Cu17 92.77(17) . . ?
Si9 O17 Cu8 130.0(2) . . ?
Si9 O17 Cu17 124.3(2) . . ?
Cu9 O18 Cu18 93.22(16) . . ?
Si9 O18 Cu9 131.9(2) . . ?
Si9 O18 Cu18 128.9(2) . . ?
Cu9 O19 Cu19 95.01(17) . . ?
Si10 O19 Cu9 129.2(2) . . ?
Si10 O19 Cu19 126.2(2) . . ?
Cu10 O20 Cu20 92.73(16) . . ?
Si10 O20 Cu10 126.5(2) . . ?
Si10 O20 Cu20 123.1(2) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 119.7(5) . . ?
C12 C11 C16 121.1(5) . . ?
C16 C11 N1 119.2(5) . . ?
C11 C12 C13 118.8(6) . . ?
C11 C12 C121 123.2(5) . . ?
C13 C12 C121 118.0(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C161 123.9(5) . . ?
C15 C16 C11 117.3(6) . . ?
C15 C16 C161 118.7(6) . . ?
Si11 C17 H17A 109.5 . . ?
Si11 C17 H17B 109.5 . . ?
Si11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si11 C18 H18A 109.5 . . ?
Si11 C18 H18B 109.5 . . ?
Si11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si11 C19 H19A 109.5 . . ?
Si11 C19 H19B 109.5 . . ?
Si11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 119.7(5) . . ?
C22 C21 C26 121.2(5) . . ?
C26 C21 N2 119.1(5) . . ?
C21 C22 C23 118.0(6) . . ?
C21 C22 C221 123.5(5) . . ?
C23 C22 C221 118.4(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(6) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(6) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C261 124.2(5) . . ?
C25 C26 C21 117.7(5) . . ?
C25 C26 C261 118.1(6) . . ?
Si12 C27 H27A 109.5 . . ?
Si12 C27 H27B 109.5 . . ?
Si12 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si12 C28 H28A 109.5 . . ?
Si12 C28 H28B 109.5 . . ?
Si12 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si12 C29 H29A 109.5 . . ?
Si12 C29 H29B 109.5 . . ?
Si12 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N3 119.6(5) . . ?
C32 C31 C36 119.6(5) . . ?
C36 C31 N3 120.8(5) . . ?
C31 C32 C321 122.0(5) . . ?
C33 C32 C31 118.5(5) . . ?
C33 C32 C321 119.5(5) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 C32 122.6(6) . . ?
C34 C33 H33 118.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(6) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C361 122.4(5) . . ?
C35 C36 C31 118.2(5) . . ?
C35 C36 C361 119.3(5) . . ?
Si13 C37 H37A 109.5 . . ?
Si13 C37 H37B 109.5 . . ?
Si13 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si13 C38 H38A 109.5 . . ?
Si13 C38 H38B 109.5 . . ?
Si13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si13 C39 H39A 109.5 . . ?
Si13 C39 H39B 109.5 . . ?
Si13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N4 120.1(5) . . ?
C46 C41 N4 119.2(5) . . ?
C46 C41 C42 120.6(5) . . ?
C41 C42 C421 123.0(5) . . ?
C43 C42 C41 118.1(6) . . ?
C43 C42 C421 118.8(6) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(6) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.5(6) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 118.2(6) . . ?
C41 C46 C461 123.9(5) . . ?
C45 C46 C461 117.8(5) . . ?
Si14 C47 H47A 109.5 . . ?
Si14 C47 H47B 109.5 . . ?
Si14 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si14 C48 H48A 109.5 . . ?
Si14 C48 H48B 109.5 . . ?
Si14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si14 C49 H49A 109.5 . . ?
Si14 C49 H49B 109.5 . . ?
Si14 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N5 120.2(5) . . ?
C52 C51 C56 120.1(5) . . ?
C56 C51 N5 119.7(5) . . ?
C51 C52 C521 123.0(5) . . ?
C53 C52 C51 118.7(6) . . ?
C53 C52 C521 118.3(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(7) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(6) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C561 123.7(5) . . ?
C55 C56 C51 118.6(6) . . ?
C55 C56 C561 117.7(5) . . ?
Si15 C57 H57A 109.5 . . ?
Si15 C57 H57B 109.5 . . ?
Si15 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si15 C58 H58A 109.5 . . ?
Si15 C58 H58B 109.5 . . ?
Si15 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si15 C59 H59A 109.5 . . ?
Si15 C59 H59B 109.5 . . ?
Si15 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si6 C60 H60A 109.5 . . ?
Si6 C60 H60B 109.5 . . ?
Si6 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N6 120.4(5) . . ?
C66 C61 N6 120.1(5) . . ?
C66 C61 C62 119.4(5) . . ?
C61 C62 C621 122.1(5) . . ?
C63 C62 C61 119.1(6) . . ?
C63 C62 C621 118.8(5) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 121.9(6) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(6) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(6) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 C661 122.8(5) . . ?
C65 C66 C61 119.1(5) . . ?
C65 C66 C661 118.0(5) . . ?
Si16 C67 H67A 109.5 . . ?
Si16 C67 H67B 109.5 . . ?
Si16 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si16 C68 H68A 109.5 . . ?
Si16 C68 H68B 109.5 . . ?
Si16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si16 C69 H69A 109.5 . . ?
Si16 C69 H69B 109.5 . . ?
Si16 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si7 C70 H70A 109.5 . . ?
Si7 C70 H70B 109.5 . . ?
Si7 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N7 119.4(5) . . ?
C76 C71 N7 120.0(5) . . ?
C76 C71 C72 120.6(5) . . ?
C71 C72 C721 123.9(5) . . ?
C73 C72 C71 117.3(5) . . ?
C73 C72 C721 118.8(5) . . ?
C72 C73 H73 119.1 . . ?
C74 C73 C72 121.9(6) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 119.6 . . ?
C73 C74 C75 120.8(6) . . ?
C75 C74 H74 119.6 . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.6(6) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 C761 122.7(5) . . ?
C75 C76 C71 118.8(5) . . ?
C75 C76 C761 118.5(5) . . ?
Si17 C77 H77A 109.5 . . ?
Si17 C77 H77B 109.5 . . ?
Si17 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si17 C78 H78A 109.5 . . ?
Si17 C78 H78B 109.5 . . ?
Si17 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si17 C79 H79A 109.5 . . ?
Si17 C79 H79B 109.5 . . ?
Si17 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si8 C80 H80A 109.5 . . ?
Si8 C80 H80B 109.5 . . ?
Si8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N8 119.0(5) . . ?
C86 C81 N8 120.3(5) . . ?
C86 C81 C82 120.6(5) . . ?
C81 C82 C821 123.8(5) . . ?
C83 C82 C81 117.3(6) . . ?
C83 C82 C821 118.9(6) . . ?
C82 C83 H83 118.5 . . ?
C84 C83 C82 122.9(7) . . ?
C84 C83 H83 118.5 . . ?
C83 C84 H84 120.6 . . ?
C83 C84 C85 118.9(6) . . ?
C85 C84 H84 120.6 . . ?
C84 C85 H85 119.1 . . ?
C84 C85 C86 121.8(7) . . ?
C86 C85 H85 119.1 . . ?
C81 C86 C85 118.4(6) . . ?
C81 C86 C861 122.9(5) . . ?
C85 C86 C861 118.6(6) . . ?
Si18 C87 H87A 109.5 . . ?
Si18 C87 H87B 109.5 . . ?
Si18 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si18 C88 H88A 109.5 . . ?
Si18 C88 H88B 109.5 . . ?
Si18 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si18 C89 H89A 109.5 . . ?
Si18 C89 H89B 109.5 . . ?
Si18 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si9 C90 H90A 109.5 . . ?
Si9 C90 H90B 109.5 . . ?
Si9 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 N9 120.7(5) . . ?
C92 C91 C96 120.5(5) . . ?
C96 C91 N9 118.7(5) . . ?
C91 C92 C921 122.9(5) . . ?
C93 C92 C91 118.0(5) . . ?
C93 C92 C921 119.1(6) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(6) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.3(6) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 119.4 . . ?
C94 C95 C96 121.1(6) . . ?
C96 C95 H95 119.4 . . ?
C91 C96 C961 122.8(5) . . ?
C95 C96 C91 118.6(6) . . ?
C95 C96 C961 118.6(5) . . ?
Si19 C97 H97A 109.5 . . ?
Si19 C97 H97B 109.5 . . ?
Si19 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si19 C98 H98A 109.5 . . ?
Si19 C98 H98B 109.5 . . ?
Si19 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si19 C99 H99A 109.5 . . ?
Si19 C99 H99B 109.5 . . ?
Si19 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si10 C100 H10D 109.5 . . ?
Si10 C100 H10E 109.5 . . ?
Si10 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C102 C101 N10 119.2(5) . . ?
C106 C101 N10 119.7(5) . . ?
C106 C101 C102 121.2(5) . . ?
C101 C102 C114 124.3(5) . . ?
C103 C102 C101 117.5(6) . . ?
C103 C102 C114 118.2(5) . . ?
C102 C103 H103 119.0 . . ?
C104 C103 C102 121.9(6) . . ?
C104 C103 H103 119.0 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.8(6) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 119.6 . . ?
C104 C105 C106 120.9(6) . . ?
C106 C105 H105 119.6 . . ?
C101 C106 C111 124.2(5) . . ?
C105 C106 C101 118.8(6) . . ?
C105 C106 C111 117.1(6) . . ?
Si20 C107 H10G 109.5 . . ?
Si20 C107 H10H 109.5 . . ?
Si20 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
Si20 C108 H10J 109.5 . . ?
Si20 C108 H10K 109.5 . . ?
Si20 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
Si20 C109 H10M 109.5 . . ?
Si20 C109 H10N 109.5 . . ?
Si20 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C106 C111 H111 107.8 . . ?
C106 C111 C112 112.3(7) . . ?
C106 C111 C113 110.9(6) . . ?
C112 C111 H111 107.8 . . ?
C112 C111 C113 110.0(7) . . ?
C113 C111 H111 107.8 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C102 C114 H114 107.9 . . ?
C102 C114 C115 112.0(5) . . ?
C102 C114 C116 111.1(5) . . ?
C115 C114 H114 107.9 . . ?
C116 C114 H114 107.9 . . ?
C116 C114 C115 109.7(5) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
C114 C116 H11L 109.5 . . ?
H11J C116 H11K 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C12 C121 H121 108.0 . . ?
C12 C121 C122 111.9(6) . . ?
C12 C121 C123 110.8(5) . . ?
C122 C121 H121 108.0 . . ?
C122 C121 C123 109.9(5) . . ?
C123 C121 H121 108.0 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C16 C161 H161 108.0 . . ?
C16 C161 C162 112.5(5) . . ?
C16 C161 C163 111.1(6) . . ?
C162 C161 H161 108.0 . . ?
C162 C161 C163 109.1(5) . . ?
C163 C161 H161 108.0 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C22 C221 H221 107.8 . . ?
C22 C221 C222 109.9(6) . . ?
C22 C221 C223 113.3(7) . . ?
C222 C221 H221 107.8 . . ?
C223 C221 H221 107.8 . . ?
C223 C221 C222 110.2(8) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C26 C261 H261 107.5 . . ?
C26 C261 C262 111.3(5) . . ?
C26 C261 C263 111.0(5) . . ?
C262 C261 H261 107.5 . . ?
C262 C261 C263 111.8(6) . . ?
C263 C261 H261 107.5 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C32 C321 H321 108.1 . . ?
C32 C321 C322 110.4(5) . . ?
C322 C321 H321 108.1 . . ?
C323 C321 C32 112.2(6) . . ?
C323 C321 H321 108.1 . . ?
C323 C321 C322 110.0(6) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C36 C361 H361 108.0 . . ?
C36 C361 C362 111.5(5) . . ?
C36 C361 C363 111.7(5) . . ?
C362 C361 H361 108.0 . . ?
C362 C361 C363 109.7(5) . . ?
C363 C361 H361 108.0 . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36B 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36E 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C42 C421 H421 107.6 . . ?
C42 C421 C422 110.2(5) . . ?
C42 C421 C423 112.9(6) . . ?
C422 C421 H421 107.6 . . ?
C422 C421 C423 110.9(6) . . ?
C423 C421 H421 107.6 . . ?
C421 C422 H42A 109.5 . . ?
C421 C422 H42B 109.5 . . ?
C421 C422 H42C 109.5 . . ?
H42A C422 H42B 109.5 . . ?
H42A C422 H42C 109.5 . . ?
H42B C422 H42C 109.5 . . ?
C421 C423 H42D 109.5 . . ?
C421 C423 H42E 109.5 . . ?
C421 C423 H42F 109.5 . . ?
H42D C423 H42E 109.5 . . ?
H42D C423 H42F 109.5 . . ?
H42E C423 H42F 109.5 . . ?
C46 C461 H461 107.6 . . ?
C46 C461 C463 111.8(5) . . ?
C462 C461 C46 111.5(5) . . ?
C462 C461 H461 107.6 . . ?
C462 C461 C463 110.6(5) . . ?
C463 C461 H461 107.6 . . ?
C461 C462 H46A 109.5 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46A C462 H46B 109.5 . . ?
H46A C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C461 C463 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46D C463 H46E 109.5 . . ?
H46D C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C52 C521 H521 108.3 . . ?
C52 C521 C522 111.3(6) . . ?
C52 C521 C523 111.7(6) . . ?
C522 C521 H521 108.3 . . ?
C522 C521 C523 108.9(6) . . ?
C523 C521 H521 108.3 . . ?
C521 C522 H52A 109.5 . . ?
C521 C522 H52B 109.5 . . ?
C521 C522 H52C 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C521 C523 H52D 109.5 . . ?
C521 C523 H52E 109.5 . . ?
C521 C523 H52F 109.5 . . ?
H52D C523 H52E 109.5 . . ?
H52D C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C56 C561 H561 107.5 . . ?
C56 C561 C562 112.0(6) . . ?
C56 C561 C563 111.5(6) . . ?
C562 C561 H561 107.5 . . ?
C563 C561 H561 107.5 . . ?
C563 C561 C562 110.6(6) . . ?
C561 C562 H56A 109.5 . . ?
C561 C562 H56B 109.5 . . ?
C561 C562 H56C 109.5 . . ?
H56A C562 H56B 109.5 . . ?
H56A C562 H56C 109.5 . . ?
H56B C562 H56C 109.5 . . ?
C561 C563 H56D 109.5 . . ?
C561 C563 H56E 109.5 . . ?
C561 C563 H56F 109.5 . . ?
H56D C563 H56E 109.5 . . ?
H56D C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C62 C621 H621 108.4 . . ?
C62 C621 C622 109.8(6) . . ?
C622 C621 H621 108.4 . . ?
C623 C621 C62 111.6(6) . . ?
C623 C621 H621 108.4 . . ?
C623 C621 C622 110.3(5) . . ?
C621 C622 H62A 109.5 . . ?
C621 C622 H62B 109.5 . . ?
C621 C622 H62C 109.5 . . ?
H62A C622 H62B 109.5 . . ?
H62A C622 H62C 109.5 . . ?
H62B C622 H62C 109.5 . . ?
C621 C623 H62D 109.5 . . ?
C621 C623 H62E 109.5 . . ?
C621 C623 H62F 109.5 . . ?
H62D C623 H62E 109.5 . . ?
H62D C623 H62F 109.5 . . ?
H62E C623 H62F 109.5 . . ?
C66 C661 H661 107.6 . . ?
C66 C661 C662 112.2(5) . . ?
C66 C661 C663 110.8(5) . . ?
C662 C661 H661 107.6 . . ?
C663 C661 H661 107.6 . . ?
C663 C661 C662 110.7(6) . . ?
C661 C662 H66A 109.5 . . ?
C661 C662 H66B 109.5 . . ?
C661 C662 H66C 109.5 . . ?
H66A C662 H66B 109.5 . . ?
H66A C662 H66C 109.5 . . ?
H66B C662 H66C 109.5 . . ?
C661 C663 H66D 109.5 . . ?
C661 C663 H66E 109.5 . . ?
C661 C663 H66F 109.5 . . ?
H66D C663 H66E 109.5 . . ?
H66D C663 H66F 109.5 . . ?
H66E C663 H66F 109.5 . . ?
C72 C721 H721 107.8 . . ?
C72 C721 C722 112.6(5) . . ?
C72 C721 C723 111.4(5) . . ?
C722 C721 H721 107.8 . . ?
C722 C721 C723 109.3(5) . . ?
C723 C721 H721 107.8 . . ?
C721 C722 H72A 109.5 . . ?
C721 C722 H72B 109.5 . . ?
C721 C722 H72C 109.5 . . ?
H72A C722 H72B 109.5 . . ?
H72A C722 H72C 109.5 . . ?
H72B C722 H72C 109.5 . . ?
C721 C723 H72D 109.5 . . ?
C721 C723 H72E 109.5 . . ?
C721 C723 H72F 109.5 . . ?
H72D C723 H72E 109.5 . . ?
H72D C723 H72F 109.5 . . ?
H72E C723 H72F 109.5 . . ?
C76 C761 H761 108.0 . . ?
C76 C761 C762 111.7(5) . . ?
C76 C761 C763 110.6(5) . . ?
C762 C761 H761 108.0 . . ?
C763 C761 H761 108.0 . . ?
C763 C761 C762 110.4(5) . . ?
C761 C762 H76A 109.5 . . ?
C761 C762 H76B 109.5 . . ?
C761 C762 H76C 109.5 . . ?
H76A C762 H76B 109.5 . . ?
H76A C762 H76C 109.5 . . ?
H76B C762 H76C 109.5 . . ?
C761 C763 H76D 109.5 . . ?
C761 C763 H76E 109.5 . . ?
C761 C763 H76F 109.5 . . ?
H76D C763 H76E 109.5 . . ?
H76D C763 H76F 109.5 . . ?
H76E C763 H76F 109.5 . . ?
C82 C821 H821 107.5 . . ?
C82 C821 C822 111.9(6) . . ?
C82 C821 C823 110.8(6) . . ?
C822 C821 H821 107.5 . . ?
C822 C821 C823 111.4(6) . . ?
C823 C821 H821 107.5 . . ?
C821 C822 H82A 109.5 . . ?
C821 C822 H82B 109.5 . . ?
C821 C822 H82C 109.5 . . ?
H82A C822 H82B 109.5 . . ?
H82A C822 H82C 109.5 . . ?
H82B C822 H82C 109.5 . . ?
C821 C823 H82D 109.5 . . ?
C821 C823 H82E 109.5 . . ?
C821 C823 H82F 109.5 . . ?
H82D C823 H82E 109.5 . . ?
H82D C823 H82F 109.5 . . ?
H82E C823 H82F 109.5 . . ?
C86 C861 H861 108.1 . . ?
C86 C861 C862 113.7(6) . . ?
C86 C861 C863 110.2(6) . . ?
C862 C861 H861 108.1 . . ?
C863 C861 H861 108.1 . . ?
C863 C861 C862 108.5(6) . . ?
C861 C862 H86A 109.5 . . ?
C861 C862 H86B 109.5 . . ?
C861 C862 H86C 109.5 . . ?
H86A C862 H86B 109.5 . . ?
H86A C862 H86C 109.5 . . ?
H86B C862 H86C 109.5 . . ?
C861 C863 H86D 109.5 . . ?
C861 C863 H86E 109.5 . . ?
C861 C863 H86F 109.5 . . ?
H86D C863 H86E 109.5 . . ?
H86D C863 H86F 109.5 . . ?
H86E C863 H86F 109.5 . . ?
C92 C921 H921 107.8 . . ?
C92 C921 C922 111.2(5) . . ?
C92 C921 C923 112.2(5) . . ?
C922 C921 H921 107.8 . . ?
C922 C921 C923 109.8(5) . . ?
C923 C921 H921 107.8 . . ?
C921 C922 H92A 109.5 . . ?
C921 C922 H92B 109.5 . . ?
C921 C922 H92C 109.5 . . ?
H92A C922 H92B 109.5 . . ?
H92A C922 H92C 109.5 . . ?
H92B C922 H92C 109.5 . . ?
C921 C923 H92D 109.5 . . ?
C921 C923 H92E 109.5 . . ?
C921 C923 H92F 109.5 . . ?
H92D C923 H92E 109.5 . . ?
H92D C923 H92F 109.5 . . ?
H92E C923 H92F 109.5 . . ?
C96 C961 H961 108.1 . . ?
C96 C961 C962 111.4(5) . . ?
C96 C961 C963 111.6(5) . . ?
C962 C961 H961 108.1 . . ?
C963 C961 H961 108.1 . . ?
C963 C961 C962 109.4(5) . . ?
C961 C962 H96A 109.5 . . ?
C961 C962 H96B 109.5 . . ?
C961 C962 H96C 109.5 . . ?
H96A C962 H96B 109.5 . . ?
H96A C962 H96C 109.5 . . ?
H96B C962 H96C 109.5 . . ?
C961 C963 H96D 109.5 . . ?
C961 C963 H96E 109.5 . . ?
C961 C963 H96F 109.5 . . ?
H96D C963 H96E 109.5 . . ?
H96D C963 H96F 109.5 . . ?
H96E C963 H96F 109.5 . . ?
C132 C131 C136 120.0 . . ?
C137 C131 C132 106.3(16) . . ?
C137 C131 C136 132.8(16) . . ?
C131 C132 H132 120.0 . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 H136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C137 H13A 109.5 . . ?
C131 C137 H13B 109.5 . . ?
C131 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C147 122.1(9) . . ?
C146 C141 C147 117.7(10) . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C141 C146 H146 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C147 H14A 109.5 . . ?
C141 C147 H14B 109.5 . . ?
C141 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C157 120.3(10) . . ?
C156 C151 C157 119.7(10) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C154 C155 H155 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C151 C156 H156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C151 C157 H15A 109.5 . . ?
C151 C157 H15B 109.5 . . ?
C151 C157 H15C 109.5 . . ?
H15A C157 H15B 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C57A 114.1(19) . . ?
C56A C51A C57A 125.9(19) . . ?
C51A C52A H52G 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52G 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A H56G 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56G 120.0 . . ?
C51A C57A H57D 109.5 . . ?
C51A C57A H57E 109.5 . . ?
C51A C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C182 C181 C186 120.0 . . ?
C187 C181 C182 126.2(19) . . ?
C187 C181 C186 113.1(19) . . ?
C181 C182 H182 120.0 . . ?
C183 C182 C181 120.0 . . ?
C183 C182 H182 120.0 . . ?
C182 C183 H183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C184 C183 H183 120.0 . . ?
C183 C184 H184 120.0 . . ?
C183 C184 C185 120.0 . . ?
C185 C184 H184 120.0 . . ?
C184 C185 H185 120.0 . . ?
C186 C185 C184 120.0 . . ?
C186 C185 H185 120.0 . . ?
C181 C186 H186 120.0 . . ?
C185 C186 C181 120.0 . . ?
C185 C186 H186 120.0 . . ?
C181 C187 H18D 109.5 . . ?
C181 C187 H18E 109.5 . . ?
C181 C187 H18F 109.5 . . ?
H18D C187 H18E 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?
C192 C191 C196 120.0 . . ?
C192 C191 C197 118.5(7) . . ?
C196 C191 C197 121.5(7) . . ?
C191 C192 H192 120.0 . . ?
C193 C192 C191 120.0 . . ?
C193 C192 H192 120.0 . . ?
C192 C193 H193 120.0 . . ?
C194 C193 C192 120.0 . . ?
C194 C193 H193 120.0 . . ?
C193 C194 H194 120.0 . . ?
C195 C194 C193 120.0 . . ?
C195 C194 H194 120.0 . . ?
C194 C195 H195 120.0 . . ?
C194 C195 C196 120.0 . . ?
C196 C195 H195 120.0 . . ?
C191 C196 H196 120.0 . . ?
C195 C196 C191 120.0 . . ?
C195 C196 H196 120.0 . . ?
C191 C197 H19D 109.5 . . ?
C191 C197 H19E 109.5 . . ?
C191 C197 H19F 109.5 . . ?
H19D C197 H19E 109.5 . . ?
H19D C197 H19F 109.5 . . ?
H19E C197 H19F 109.5 . . ?
C202 C201 C206 120.0 . . ?
C207 C201 C202 119.6(13) . . ?
C207 C201 C206 120.2(13) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C202 C203 C204 120.0 . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C201 C206 H206 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C207 H20D 109.5 . . ?
C201 C207 H20E 109.5 . . ?
C201 C207 H20F 109.5 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C214 C211 C212 172(3) . 2_666 ?
C214 C211 C215 50(2) . . ?
C214 C211 C215 122(3) . 2_666 ?
C215 C211 C212 50.0(18) 2_666 2_666 ?
C215 C211 C212 122(2) . 2_666 ?
C215 C211 C215 72(2) 2_666 . ?
C213 C212 C211 117(3) . 2_666 ?
C213 C212 C215 63(2) . . ?
C215 C212 C211 54(2) . 2_666 ?
C212 C213 C214 113(3) . . ?
C212 C213 C215 60(2) . . ?
C215 C213 C214 53(2) . . ?
C211 C214 C213 137(4) . . ?
C211 C214 C215 80(3) . . ?
C215 C214 C213 57(2) . . ?
C211 C215 C211 108(2) 2_666 . ?
C211 C215 C215 61(2) 2_666 2_666 ?
C211 C215 C215 47.5(16) . 2_666 ?
C212 C215 C211 173(3) . . ?
C212 C215 C211 76(3) . 2_666 ?
C212 C215 C213 57(2) . . ?
C212 C215 C215 136(4) . 2_666 ?
C213 C215 C211 119(3) . . ?
C213 C215 C211 133(3) . 2_666 ?
C213 C215 C215 166(4) . 2_666 ?
C214 C215 C211 49(2) . . ?
C214 C215 C211 157(3) . 2_666 ?
C214 C215 C212 126(4) . . ?
C214 C215 C213 70(3) . . ?
C214 C215 C215 97(3) . 2_666 ?
C72A C71A C76A 120.0 . . ?
C77A C71A C72A 108(2) . . ?
C77A C71A C76A 132(2) . . ?
C71A C72A H72G 120.0 . . ?
C71A C72A C73A 120.0 . . ?
C73A C72A H72G 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C71A C76A H76G 120.0 . . ?
C75A C76A C71A 120.0 . . ?
C75A C76A H76G 120.0 . . ?
C71A C77A H77D 109.5 . . ?
C71A C77A H77E 109.5 . . ?
C71A C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C177 108.4(16) . . ?
C176 C171 C177 131.5(16) . . ?
C171 C172 H172 120.0 . . ?
C171 C172 C173 120.0 . . ?
C173 C172 H172 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 C172 120.0 . . ?
C174 C173 H173 120.0 . . ?
C173 C174 H174 120.0 . . ?
C173 C174 C175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C174 C175 H175 120.0 . . ?
C176 C175 C174 120.0 . . ?
C176 C175 H175 120.0 . . ?
C171 C176 H176 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C177 H17D 109.5 . . ?
C171 C177 H17E 109.5 . . ?
C171 C177 H17F 109.5 . . ?
H17D C177 H17E 109.5 . . ?
H17D C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C232 C231 C234 25(4) . . ?
C232 C231 C235 102(6) . . ?
C235 C231 C234 86(4) . . ?
C231 C232 C234 137(6) . . ?
C231 C232 C235 46(4) . . ?
C234 C232 C235 103(3) . . ?
C235 C233 C234 174(4) 2 . ?
C232 C234 C231 17(2) . . ?
C232 C234 C233 112(3) . . ?
C233 C234 C231 98(2) . . ?
C231 C235 C232 32(3) . . ?
C233 C235 C231 170(6) 2 . ?
C233 C235 C232 148(5) 2 . ?
C42A C41A C46A 120.0 . . ?
C42A C41A C47A 121(2) . . ?
C46A C41A C47A 118(2) . . ?
C41A C42A H42G 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42G 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46G 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46G 120.0 . . ?
C41A C47A H47D 109.4 . . ?
C41A C47A H47E 109.5 . . ?
C41A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C242 C241 C246 120.0 . . ?
C242 C241 C247 121.0(18) . . ?
C246 C241 C247 118.6(19) . . ?
C241 C242 H242 120.0 . . ?
C241 C242 C243 120.0 . . ?
C243 C242 H242 120.0 . . ?
C242 C243 H243 120.0 . . ?
C244 C243 C242 120.0 . . ?
C244 C243 H243 120.0 . . ?
C243 C244 H244 120.0 . . ?
C245 C244 C243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C244 C245 H245 120.0 . . ?
C246 C245 C244 120.0 . . ?
C246 C245 H245 120.0 . . ?
C241 C246 H246 120.0 . . ?
C245 C246 C241 120.0 . . ?
C245 C246 H246 120.0 . . ?
C241 C247 H24A 109.4 . . ?
C241 C247 H24B 109.5 . . ?
C241 C247 H24C 109.5 . . ?
H24A C247 H24B 109.5 . . ?
H24A C247 H24C 109.5 . . ?
H24B C247 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
